EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID8049414

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID8049414


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


InChI Key	ZSMRRZONCYIFNB-UHFFFAOYSA-N
Smiles	C1Cc2ccccc2Nc2ccccc12
InChI	InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2

InChI Key

ZSMRRZONCYIFNB-UHFFFAOYSA-N

Smiles

C1Cc2ccccc2Nc2ccccc12

InChI

InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2

Property Name	Value
Molecular Formula	C14H13N1
Molecular Weight	195.1
AlogP	3.53
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	12.03
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H13N1

Molecular Weight

195.1

AlogP

3.53

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

12.03

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	494-19-9
NORMAN SUSDAT
PubChem	10308
ChemSpider	9886.0

Resources

Reference

CAS NUMBER

494-19-9

NORMAN SUSDAT

PubChem

10308

ChemSpider

9886.0


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).

10,11-DIHYDRO-5H-DIBENZ[B,F]AZEPINE

Structure

Physicochemical Descriptors

Cross References