[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate
Formula:C16H13N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C16H13N3O4 |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N\OC(/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C16H13N3O4/c17-16(13-7-9-14(10-8-13)19(21)22)18-23-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,17,18) |
| InChIK | HNYJWQLPQNNSJJ-UHFFFAOYSA-N |
| TotalMolweight | 311.296 |
| Molweight | 311.296 |
| MonoisotopicMass | 311.090607 |
| CLogP | 2.4797 |
| CLogS | -4.366 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 242.43 |
| Relative PSA | 0.33098 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -8.5175 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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