EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y5NK5ET4ND
EPA CompTox	DTXSID80157501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y5NK5ET4ND

EPA CompTox

DTXSID80157501


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	GTKIGDZXPDCIKR-UHFFFAOYSA-N
Smiles	NC(=O)c1ccccc1c1ccccc1
InChI	InChI=1S/C13H11NO/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H2,14,15)

InChI Key

GTKIGDZXPDCIKR-UHFFFAOYSA-N

Smiles

NC(=O)c1ccccc1c1ccccc1

InChI

InChI=1S/C13H11NO/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H2,14,15)

Property Name	Value
Molecular Formula	C13H11N1O1
Molecular Weight	197.08
AlogP	3.24
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.08
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H11N1O1

Molecular Weight

197.08

AlogP

3.24

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.08

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	13234-79-2
NORMAN SUSDAT
FDA SRS	Y5NK5ET4ND
PubChem	83254
ChemSpider	75119.0

Resources

Reference

CAS NUMBER

13234-79-2

NORMAN SUSDAT

FDA SRS

Y5NK5ET4ND

PubChem

83254

ChemSpider

75119.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1,1'-BIPHENYL)-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References