3-(3-Carbamoylphenyl)acrylic acid 2-hydroxyethyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000404
- Name
- 3-(3-Carbamoylphenyl)acrylic acid 2-hydroxyethyl ester
- Molecular Formula
- C12H13NO4
- Molecular Weight
- 235.24 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxyethyl(E)-3-(3-carbamoylphenyl)prop-2-enoate
- InChI
- InChI=1S/C12H13NO4/c13-12(16)10-3-1-2-9(8-10)4-5-11(15)17-7-6-14/h1-5,8,14H,6-7H2,(H2,13,16)/b5-4+
- InChI Key
- PKRNSRQUWAACBR-SNAWJCMRSA-N
- Canonical SMILES
- NC(=O)c1cccc(/C=C/C(=O)OCCO)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
235.24 g/mol
Computed by RDKit
- logP
-
0.64
Computed by ALOGPS
- logS
-
-2.92
Computed by ALOGPS
- Heavy Atom Count
-
17
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
89.62 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 |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.