1-[(Z)-N-(2,4-dinitroanilino)-C-[(E)-2-phenylethenyl]carbonimidoyl]cyclohexan-1-ol
Formula:C21H22N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(Z)-N-(2,4-dinitroanilino)-C-[(E)-2-phenylethenyl]carbonimidoyl]cyclohexan-1-ol is a drug-like molecule.
| MolName | 1-[(Z)-N-(2,4-dinitroanilino)-C-[(E)-2-phenylethenyl]carbonimidoyl]cyclohexan-1-ol |
| MolecularFormula | C21H22N4O5 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C(\C1(CCCCC1)O)/C=C/c1ccccc1)=O |
| InChI | InChI=1S/C21H22N4O5/c26-21(13-5-2-6-14-21)20(12-9-16-7-3-1-4-8-16)23-22-18-11-10-17(24(27)28)15-19(18)25(29)30/h1,3-4,7-12,15,22,26H,2,5-6,13-14H2 |
| InChIK | URHUVMQRXHZKSS-UHFFFAOYSA-N |
| TotalMolweight | 410.429 |
| Molweight | 410.429 |
| MonoisotopicMass | 410.159021 |
| CLogP | 4.0771 |
| CLogS | -5.451 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 313.35 |
| Relative PSA | 0.30927 |
| PolarSurfaceArea | 136.26 |
| Druglikeness | -6.7145 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-[(Z)-N-(2,4-dinitroanilino)-C-[(E)-2-phenylethenyl]carbonimidoyl]cyclohexan-1-ol | 2 - 1-[(Z)-N-(2,4-dinitroanilino)-C-[(E)-2-phenylethenyl]carbonimidoyl]cyclohexan-1-ol
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