[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-cyclohexylpropanoate
Formula:C17H23N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-cyclohexylpropanoate is a drug-like molecule.
| MolName | [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-cyclohexylpropanoate |
| MolecularFormula | C17H23N3O4 |
| Smiles | N/C(/Cc(cc1)ccc1[N+]([O-])=O)=N/OC(CCC1CCCCC1)=O |
| InChI | InChI=1S/C17H23N3O4/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/h6-7,9-10,13H,1-5,8,11-12H2,(H2,18,19) |
| InChIK | INKQKVAFFIXPLY-UHFFFAOYSA-N |
| TotalMolweight | 333.387 |
| Molweight | 333.387 |
| MonoisotopicMass | 333.168857 |
| CLogP | 2.9577 |
| CLogS | -4.657 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 265.25 |
| Relative PSA | 0.30251 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -14.444 |
| 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 | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-cyclohexylpropanoate | 2 - [(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-cyclohexylpropanoate
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