[3-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
Formula:C19H13N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is a drug-like molecule.
| MolName | [3-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate |
| MolecularFormula | C19H13N3O5S |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C/c1cccc(OC(c2cccs2)=O)c1)=O)=O |
| InChI | InChI=1S/C19H13N3O5S/c23-18(14-6-8-15(9-7-14)22(25)26)21-20-12-13-3-1-4-16(11-13)27-19(24)17-5-2-10-28-17/h1-12H,(H,21,23) |
| InChIK | LUBQOAKRFHNAMO-UHFFFAOYSA-N |
| TotalMolweight | 395.394 |
| Molweight | 395.394 |
| MonoisotopicMass | 395.057592 |
| CLogP | 3.5771 |
| CLogS | -5.661 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 294.11 |
| Relative PSA | 0.37343 |
| PolarSurfaceArea | 141.82 |
| Druglikeness | 0.92018 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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