1-fluoro-3-[(E)-2-nitrovinyl]benzene

Inhibitor information

CovInDB Inhibitor
CI005715
Name
1-fluoro-3-[(E)-2-nitrovinyl]benzene
Molecular Formula
C8H6FNO2
Molecular Weight
167.0382567 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-fluoro-3-[(E)-2-nitrovinyl]benzene
InChI
InChI=1S/C8H6FNO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H/b5-4+
InChI Key
NOXNBNYWEWJUTM-SNAWJCMRSA-N
Canonical SMILES
O=[N+]([O-])/C=C/c1cccc(F)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

167.0382567 g/mol

Computed by RDKit

logP

1.918

Computed by ALOGPS

logS

-1.98

Computed by ALOGPS

Heavy Atom Count

12

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

2

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

2

Computed by RDKit

Topological Polar Surface Area

43.14 Å2

Computed by RDKit



3D Structure



targets

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


Similar compounds in Virtual Screening library

  Download

ZC14903

Similarity Score: 0.63

ZC726478

Similarity Score: 0.55

ZC1665418

Similarity Score: 0.54

ZC181946

Similarity Score: 0.52

ZC1066909

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.