(2Z)-2-[(4-nitroanilino)methylidene]cyclohexan-1-one
Formula:C13H14N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-[(4-nitroanilino)methylidene]cyclohexan-1-one is a drug-like molecule.
| MolName | (2Z)-2-[(4-nitroanilino)methylidene]cyclohexan-1-one |
| MolecularFormula | C13H14N2O3 |
| Smiles | [O-][N+](c(cc1)ccc1N/C=C(/CCCC1)\C1=O)=O |
| InChI | InChI=1S/C13H14N2O3/c16-13-4-2-1-3-10(13)9-14-11-5-7-12(8-6-11)15(17)18/h5-9,14H,1-4H2 |
| InChIK | BMCKFBFADUFBSJ-UHFFFAOYSA-N |
| TotalMolweight | 246.265 |
| Molweight | 246.265 |
| MonoisotopicMass | 246.100443 |
| CLogP | 1.3399 |
| CLogS | -3.602 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 192.39 |
| Relative PSA | 0.28546 |
| PolarSurfaceArea | 74.92 |
| Druglikeness | -12.302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2Z)-2-[(4-nitroanilino)methylidene]cyclohexan-1-one | 2 - (2Z)-2-[(4-nitroanilino)methylidene]cyclohexan-1-one
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