N'-[(E)-2-cyano-3-phenylprop-2-enoyl]-3-nitrobenzohydrazide
Formula:C17H12N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N'-[(E)-2-cyano-3-phenylprop-2-enoyl]-3-nitrobenzohydrazide is a drug-like molecule.
| MolName | N'-[(E)-2-cyano-3-phenylprop-2-enoyl]-3-nitrobenzohydrazide |
| MolecularFormula | C17H12N4O4 |
| Smiles | N#C/C(/C(NNC(c1cccc([N+]([O-])=O)c1)=O)=O)=C\c1ccccc1 |
| InChI | InChI=1S/C17H12N4O4/c18-11-14(9-12-5-2-1-3-6-12)17(23)20-19-16(22)13-7-4-8-15(10-13)21(24)25/h1-10H,(H,19,22)(H,20,23) |
| InChIK | GDXUORAOFHBILA-UHFFFAOYSA-N |
| TotalMolweight | 336.306 |
| Molweight | 336.306 |
| MonoisotopicMass | 336.085856 |
| CLogP | 0.8772 |
| CLogS | -4.412 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 261.53 |
| Relative PSA | 0.35552 |
| PolarSurfaceArea | 127.81 |
| Druglikeness | -6.4841 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N'-[(E)-2-cyano-3-phenylprop-2-enoyl]-3-nitrobenzohydrazide | 2 - N'-[(E)-2-cyano-3-phenylprop-2-enoyl]-3-nitrobenzohydrazide
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