[2-methoxy-4-[(E)-2-nitrovinyl]phenyl] propanoate

CovInDB Inhibitor

CI006754

Name

[2-methoxy-4-[(E)-2-nitrovinyl]phenyl] propanoate

Molecular Formula

C₁₂H₁₃NO₅

Molecular Weight

251.0793725 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[2-methoxy-4-[(E)-2-nitrovinyl]phenyl] propanoate

InChI

InChI=1S/C12H13NO5/c1-3-12(14)18-10-5-4-9(6-7-13(15)16)8-11(10)17-2/h4-8H,3H2,1-2H3/b7-6+

InChI Key

SEOGCGKYAARMFU-VOTSOKGWSA-N

Canonical SMILES

CCC(=O)Oc1ccc(/C=C/[N+](=O)[O-])cc1OC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

251.0793725 g/mol

Computed by RDKit

logP

1.986

Computed by ALOGPS

logS

-3.045

Computed by ALOGPS

Heavy Atom Count

18

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

78.67 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.