[4-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]-3-chloro-phenyl]boronicacid

CovInDB Inhibitor

CI003904

Name

[4-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]-3-chloro-phenyl]boronicacid

Molecular Formula

C₁₄H₁₂B₂Cl₂O₄

Molecular Weight

336.03 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[4-[(E)-2-(4-borono-2-chloro-phenyl)vinyl]-3-chloro-phenyl]boronicacid

InChI

InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+

InChI Key

HTUPKLSVPPCVMY-OWOJBTEDSA-N

Canonical SMILES

OB(O)c1ccc(/C=C/c2ccc(B(O)O)cc2Cl)c(Cl)c1

Cocrystal structures

5U4F

Molecular Weight

336.03 g/mol

Computed by RDKit

logP

3.56

Computed by ALOGPS

logS

-5.02

Computed by ALOGPS

Heavy Atom Count

22

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

80.92 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.