[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 3-nitrobenzoate
Formula:C20H13NO5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C20H13NO5S |
| Smiles | [O-][N+](c1cccc(C(Oc(cc2)ccc2C(/C=C/c2cccs2)=O)=O)c1)=O |
| InChI | InChI=1S/C20H13NO5S/c22-19(11-10-18-5-2-12-27-18)14-6-8-17(9-7-14)26-20(23)15-3-1-4-16(13-15)21(24)25/h1-13H |
| InChIK | KPWYWKBXJHOBJL-UHFFFAOYSA-N |
| TotalMolweight | 379.391 |
| Molweight | 379.391 |
| MonoisotopicMass | 379.051444 |
| CLogP | 3.6793 |
| CLogS | -5.78 |
| H Acceptors | 6 |
| TotalSurfaceArea | 284.39 |
| Relative PSA | 0.30543 |
| PolarSurfaceArea | 117.43 |
| Druglikeness | -2.6759 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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