EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2CV0A5G64E

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2CV0A5G64E


InChI Key	LKBFFDOJUKLQNY-UHFFFAOYSA-N
Smiles	OC(=O)CC1=NN(Cc2ccc(Br)cc2F)C(=O)c3ccccc13
InChI	InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)

InChI Key

LKBFFDOJUKLQNY-UHFFFAOYSA-N

Smiles

OC(=O)CC1=NN(Cc2ccc(Br)cc2F)C(=O)c3ccccc13

InChI

InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)

Property Name	Value
Molecular Formula	C17H12Br1F1N2O3
Molecular Weight	390.0
AlogP	2.97
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	72.19
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H12Br1F1N2O3

Molecular Weight

390.0

AlogP

2.97

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

72.19

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	72702-95-5
NORMAN SUSDAT
FDA SRS	2CV0A5G64E

Resources

Reference

CAS NUMBER

72702-95-5

NORMAN SUSDAT

FDA SRS

2CV0A5G64E

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...

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

Last update: Monday, 3 November 2025

PONALRESTAT

Structure

Physicochemical Descriptors

Cross References