2-chloro-N-[2-(m-tolyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008070
- Name
- 2-chloro-N-[2-(m-tolyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
- Molecular Formula
- C21H14ClN3O4
- Molecular Weight
- 407.0672836 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(m-tolyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
- InChI
- InChI=1S/C21H14ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)
- InChI Key
- FTQBNTYNRDNARK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
407.0672836 g/mol
Computed by RDKit
- logP
-
5.12
Computed by ALOGPS
- logS
-
-4.69
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
98.27 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.