[4-(3-bromophenyl)piperazin-1-yl]-(4-chloro-3-nitro-phenyl)methanone

CovInDB Inhibitor

CI006677

Name

[4-(3-bromophenyl)piperazin-1-yl]-(4-chloro-3-nitro-phenyl)methanone

Molecular Formula

C₁₇H₁₅BrClN₃O₃

Molecular Weight

422.9985311 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[4-(3-bromophenyl)piperazin-1-yl]-(4-chloro-3-nitro-phenyl)methanone

InChI

InChI=1S/C17H15BrClN3O3/c18-13-2-1-3-14(11-13)20-6-8-21(9-7-20)17(23)12-4-5-15(19)16(10-12)22(24)25/h1-5,10-11H,6-9H2

InChI Key

NHPGLXOOXJMWAS-UHFFFAOYSA-N

Canonical SMILES

O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2cccc(Br)c2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

422.9985311 g/mol

Computed by RDKit

logP

3.924

Computed by ALOGPS

logS

-5.475

Computed by ALOGPS

Heavy Atom Count

25

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

66.69 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.