EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1A49O337AZ
EPA CompTox	DTXSID20197749

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1A49O337AZ

EPA CompTox

DTXSID20197749


InChI Key	OYOUQHVDCKOOAL-UHFFFAOYSA-N
Smiles	Nc1ccc2NC(=O)CN=C(c3ccccc3)c2c1
InChI	InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19)

InChI Key

OYOUQHVDCKOOAL-UHFFFAOYSA-N

Smiles

Nc1ccc2NC(=O)CN=C(c3ccccc3)c2c1

InChI

InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19)

Property Name	Value
Molecular Formula	C15H13N3O1
Molecular Weight	251.11
AlogP	2.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	70.97
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H13N3O1

Molecular Weight

251.11

AlogP

2.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

70.97

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	4928-02-3
NORMAN SUSDAT
FDA SRS	1A49O337AZ
PubChem	78641
ChemSpider	70996.0

Resources

Reference

CAS NUMBER

4928-02-3

NORMAN SUSDAT

FDA SRS

1A49O337AZ

PubChem

78641

ChemSpider

70996.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

7-AMINONITRAZEPAM

Structure

Physicochemical Descriptors

Cross References