[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-phenylbutanoate
Formula:C17H17N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-phenylbutanoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 4-phenylbutanoate |
| MolecularFormula | C17H17N3O4 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(CCCc1ccccc1)=O |
| InChI | InChI=1S/C17H17N3O4/c18-17(14-9-5-10-15(12-14)20(22)23)19-24-16(21)11-4-8-13-6-2-1-3-7-13/h1-3,5-7,9-10,12H,4,8,11H2,(H2,18,19) |
| InChIK | SPRBSLNYUREYFM-UHFFFAOYSA-N |
| TotalMolweight | 327.339 |
| Molweight | 327.339 |
| MonoisotopicMass | 327.121907 |
| CLogP | 3.0574 |
| CLogS | -4.501 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 257.21 |
| Relative PSA | 0.31196 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -16.193 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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