[(E)-[amino-(3-nitrophenyl)methylidene]amino] cyclohexanecarboxylate
Formula:C14H17N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-nitrophenyl)methylidene]amino] cyclohexanecarboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] cyclohexanecarboxylate |
| MolecularFormula | C14H17N3O4 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(C1CCCCC1)=O |
| InChI | InChI=1S/C14H17N3O4/c15-13(11-7-4-8-12(9-11)17(19)20)16-21-14(18)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H2,15,16) |
| InChIK | FHDPJDNVDXMBQF-UHFFFAOYSA-N |
| TotalMolweight | 291.306 |
| Molweight | 291.306 |
| MonoisotopicMass | 291.121907 |
| CLogP | 2.0508 |
| CLogS | -4.152 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 223.97 |
| Relative PSA | 0.35826 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -11.528 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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