EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	45081SG6XT

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

45081SG6XT


InChI Key	CNUPQURTHORUGH-UHFFFAOYSA-N
Smiles	Cn1cc(cc1C(O)=O)C(=O)c2cccc3ccccc23
InChI	InChI=1S/C17H13NO3/c1-18-10-12(9-15(18)17(20)21)16(19)14-8-4-6-11-5-2-3-7-13(11)14/h2-10H,1H3,(H,20,21)

InChI Key

CNUPQURTHORUGH-UHFFFAOYSA-N

Smiles

Cn1cc(cc1C(O)=O)C(=O)c2cccc3ccccc23

InChI

InChI=1S/C17H13NO3/c1-18-10-12(9-15(18)17(20)21)16(19)14-8-4-6-11-5-2-3-7-13(11)14/h2-10H,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C17H13N1O3
Molecular Weight	279.09
AlogP	3.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	59.3
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H13N1O3

Molecular Weight

279.09

AlogP

3.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

59.3

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	70696-66-1
NORMAN SUSDAT
FDA SRS	45081SG6XT

Resources

Reference

CAS NUMBER

70696-66-1

NORMAN SUSDAT

FDA SRS

45081SG6XT

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

NAPIRIMUS

Structure

Physicochemical Descriptors

Cross References