2-chloro-5-nitro-N-(4-pyridyl)benzamide

Inhibitor information

CovInDB Inhibitor
CI008246
Name
2-chloro-5-nitro-N-(4-pyridyl)benzamide
Molecular Formula
C12H8ClN3O3
Molecular Weight
277.0254188 g/mol
Structure
2D structure
IUPAC Name
2-chloro-5-nitro-N-(4-pyridyl)benzamide
InChI
InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)
InChI Key
FRPJSHKMZHWJBE-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
Cocrystal structures
6C1I 6PDZ 6ONI


Calculated Properties

Molecular Weight

277.0254188 g/mol

Computed by RDKit

logP

2.5

Computed by ALOGPS

logS

-3.74

Computed by ALOGPS

Heavy Atom Count

19

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

85.13 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.