EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0J6174G60N

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0J6174G60N


InChI Key	LIFDPEORUVTOCP-UHFFFAOYSA-N
Smiles	CCCC(=O)N(C)Cc1n2ccccc2nc1c3ccc(Cl)cc3
InChI	InChI=1S/C19H20ClN3O/c1-3-6-18(24)22(2)13-16-19(14-8-10-15(20)11-9-14)21-17-7-4-5-12-23(16)17/h4-5,7-12H,3,6,13H2,1-2H3

InChI Key

LIFDPEORUVTOCP-UHFFFAOYSA-N

Smiles

CCCC(=O)N(C)Cc1n2ccccc2nc1c3ccc(Cl)cc3

InChI

InChI=1S/C19H20ClN3O/c1-3-6-18(24)22(2)13-16-19(14-8-10-15(20)11-9-14)21-17-7-4-5-12-23(16)17/h4-5,7-12H,3,6,13H2,1-2H3

Property Name	Value
Molecular Formula	C19H20Cl1N3O1
Molecular Weight	341.13
AlogP	4.41
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	37.61
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H20Cl1N3O1

Molecular Weight

341.13

AlogP

4.41

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

37.61

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	103844-86-6
NORMAN SUSDAT
FDA SRS	0J6174G60N

Resources

Reference

CAS NUMBER

103844-86-6

NORMAN SUSDAT

FDA SRS

0J6174G60N

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

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Structure

Physicochemical Descriptors

Cross References