[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-cyclohexylacetate
Formula:C15H19N3O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-cyclohexylacetate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-cyclohexylacetate |
| MolecularFormula | C15H19N3O4 |
| Smiles | N/C(/c1cccc([N+]([O-])=O)c1)=N/OC(CC1CCCCC1)=O |
| InChI | InChI=1S/C15H19N3O4/c16-15(12-7-4-8-13(10-12)18(20)21)17-22-14(19)9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H2,16,17) |
| InChIK | DTZJYPRSXHSAHR-UHFFFAOYSA-N |
| TotalMolweight | 305.333 |
| Molweight | 305.333 |
| MonoisotopicMass | 305.137557 |
| CLogP | 2.5052 |
| CLogS | -4.422 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 237.73 |
| Relative PSA | 0.33753 |
| PolarSurfaceArea | 110.5 |
| Druglikeness | -13.319 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-cyclohexylacetate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-cyclohexylacetate
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