2-Bromo-4'-phenylacetophenone

Inhibitor information

CovInDB Inhibitor
CI000048
Name
2-Bromo-4'-phenylacetophenone
Molecular Formula
C14H11BrO
Molecular Weight
275.14 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-bromo-1-(4-phenylphenyl)ethanone
InChI
InChI=1S/C14H11BrO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
InChI Key
KGHGZRVXCKCJGX-UHFFFAOYSA-N
Canonical SMILES
O=C(CBr)c1ccc(-c2ccccc2)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

275.14 g/mol

Computed by RDKit

logP

4.04

Computed by ALOGPS

logS

-5.11

Computed by ALOGPS

Heavy Atom Count

16

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

1

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

17.07 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

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Similar Natural compounds

No similar natural compounds found for this inhibitor.