[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-phenylbutanoate
Formula:C18H19N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-phenylbutanoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-phenylbutanoate |
| MolecularFormula | C18H19N3O4 |
| Smiles | N/C(/Cc(cc1)ccc1[N+]([O-])=O)=N/OC(CCCc1ccccc1)=O |
| InChI | InChI=1S/C18H19N3O4/c19-17(13-15-9-11-16(12-10-15)21(23)24)20-25-18(22)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2,(H2,19,20) |
| InChIK | ADORDKVBSCNMHZ-UHFFFAOYSA-N |
| TotalMolweight | 341.366 |
| Molweight | 341.366 |
| MonoisotopicMass | 341.137557 |
| CLogP | 3.0555 |
| CLogS | -4.466 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 270.97 |
| Relative PSA | 0.29612 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -16.189 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.72 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 9 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-phenylbutanoate | 2 - [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-phenylbutanoate
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