1,4-Benzoquinone

Inhibitor information

CovInDB Inhibitor
CI000008
Name
1,4-Benzoquinone
Molecular Formula
C6H4O2
Molecular Weight
108.09 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1,4-benzoquinone
InChI
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChI Key
AZQWKYJCGOJGHM-UHFFFAOYSA-N
Canonical SMILES
O=C1C=CC(=O)C=C1
Cocrystal structures
5FSD 5FSE


Calculated Properties

Molecular Weight

108.09 g/mol

Computed by RDKit

logP

0.21

Computed by ALOGPS

logS

-0.38

Computed by ALOGPS

Heavy Atom Count

8

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

0

Computed by RDKit

Topological Polar Surface Area

34.14 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

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


Similar compounds in Virtual Screening library

  Download

ZC50927

Similarity Score: 1.00

ZC172855

Similarity Score: 0.73

ZC170783

Similarity Score: 0.54

ZC167370

Similarity Score: 0.53



Similar Natural compounds

  Download

NACP7172

Similarity Score: 1.00

NACP124391

Similarity Score: 0.54