[(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate
Formula:C20H17N4O6F3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
[(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate is a drug-like molecule.
| MolName | [(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate |
| MolecularFormula | C20H17N4O6F3 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(C(CCCC2)/C2=N/OC(Nc2cccc(C(F)(F)F)c2)=O)cc1)=O |
| InChI | InChI=1S/C20H17F3N4O6/c21-20(22,23)12-4-3-5-13(10-12)24-19(28)33-25-17-7-2-1-6-15(17)16-9-8-14(26(29)30)11-18(16)27(31)32/h3-5,8-11,15H,1-2,6-7H2,(H,24,28)/t15-/m1/s1 |
| InChIK | QHFFRDLAQMDRJD-OAHLLOKOSA-N |
| TotalMolweight | 466.371 |
| Molweight | 466.371 |
| MonoisotopicMass | 466.11002 |
| CLogP | 4.4122 |
| CLogS | -7.08 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 326.04 |
| Relative PSA | 0.32772 |
| PolarSurfaceArea | 142.33 |
| Druglikeness | -22.611 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - [(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate | 2 - [(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-[3-(trifluoromethyl)phenyl]carbamate
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