[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-phenylpropanoate
Formula:C17H17N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-phenylpropanoate is a drug-like molecule.
| MolName | [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-phenylpropanoate |
| MolecularFormula | C17H17N3O4 |
| Smiles | N/C(/Cc(cc1)ccc1[N+]([O-])=O)=N\OC(CCc1ccccc1)=O |
| InChI | InChI=1S/C17H17N3O4/c18-16(12-14-6-9-15(10-7-14)20(22)23)19-24-17(21)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H2,18,19) |
| InChIK | OFYDRJHFAADHIZ-UHFFFAOYSA-N |
| TotalMolweight | 327.339 |
| Molweight | 327.339 |
| MonoisotopicMass | 327.121907 |
| CLogP | 2.6011 |
| CLogS | -4.196 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 257.21 |
| Relative PSA | 0.31196 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -11.019 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.70833 |
| 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 | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-phenylpropanoate | 2 - [(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-phenylpropanoate
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