[(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-phenylcarbamate
Formula:C19H18N4O6
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
[(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-phenylcarbamate is a drug-like molecule.
| MolName | [(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-phenylcarbamate |
| MolecularFormula | C19H18N4O6 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(C(CCCC2)/C2=N/OC(Nc2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C19H18N4O6/c24-19(20-13-6-2-1-3-7-13)29-21-17-9-5-4-8-15(17)16-11-10-14(22(25)26)12-18(16)23(27)28/h1-3,6-7,10-12,15H,4-5,8-9H2,(H,20,24)/b21-17+/t15-/m1/s1 |
| InChIK | VDHSTQYYHUDJEI-OTUOZYHDSA-N |
| TotalMolweight | 398.374 |
| Molweight | 398.374 |
| MonoisotopicMass | 398.122636 |
| CLogP | 3.5639 |
| CLogS | -6.302 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 296.58 |
| Relative PSA | 0.36027 |
| PolarSurfaceArea | 142.33 |
| Druglikeness | -15.421 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - [(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-phenylcarbamate | 2 - [(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-phenylcarbamate
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