EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q3A8EU2NMU
EPA CompTox	DTXSID60170415

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q3A8EU2NMU

EPA CompTox

DTXSID60170415


InChI Key	KELNNWMENBUHNS-NSHDSACASA-N
Smiles	CC[C@H]1C(=O)Nc2ccc(F)cc2N1C(=O)OC(C)C
InChI	InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

InChI Key

KELNNWMENBUHNS-NSHDSACASA-N

Smiles

CC[C@H]1C(=O)Nc2ccc(F)cc2N1C(=O)OC(C)C

InChI

InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

Property Name	Value
Molecular Formula	C14H17FN2O3
Molecular Weight	280.12
AlogP	3.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	62.13
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H17FN2O3

Molecular Weight

280.12

AlogP

3.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

62.13

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	178040-94-3
NORMAN SUSDAT
FDA SRS	Q3A8EU2NMU
PubChem	154048

Resources

Reference

CAS NUMBER

178040-94-3

NORMAN SUSDAT

FDA SRS

Q3A8EU2NMU

PubChem

154048

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

OPAVIRALINE

Structure

Physicochemical Descriptors

Cross References