[(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-cyclohexylpropanoate
Formula:C16H21N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-cyclohexylpropanoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-cyclohexylpropanoate |
| MolecularFormula | C16H21N3O4 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(CCC1CCCCC1)=O |
| InChI | InChI=1S/C16H21N3O4/c17-16(13-7-4-8-14(11-13)19(21)22)18-23-15(20)10-9-12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6,9-10H2,(H2,17,18) |
| InChIK | LTUAUDCBGMGZBV-UHFFFAOYSA-N |
| TotalMolweight | 319.36 |
| Molweight | 319.36 |
| MonoisotopicMass | 319.153207 |
| CLogP | 2.9596 |
| CLogS | -4.692 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 251.49 |
| Relative PSA | 0.31906 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -14.444 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-cyclohexylpropanoate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-cyclohexylpropanoate
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