4-[(E)-3-(3-nitrophenyl)-3-oxo-prop-1-enyl]benzoic acid
Inhibitor information
- CovInDB Inhibitor
- CI006253
- Name
- 4-[(E)-3-(3-nitrophenyl)-3-oxo-prop-1-enyl]benzoic acid
- Molecular Formula
- C16H11NO5
- Molecular Weight
- 297.0637225 g/mol
- Structure
-
- IUPAC Name
- 4-[(E)-3-(3-nitrophenyl)-3-oxo-prop-1-enyl]benzoic acid
- InChI
- InChI=1S/C16H11NO5/c18-15(13-2-1-3-14(10-13)17(21)22)9-6-11-4-7-12(8-5-11)16(19)20/h1-10H,(H,19,20)/b9-6+
- InChI Key
- MHIVVIRGAGOSGU-RMKNXTFCSA-N
- Canonical SMILES
- O=C(O)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
297.0637225 g/mol
Computed by RDKit
- logP
-
3.081
Computed by ALOGPS
- logS
-
-4.229
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
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
97.51 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.