(Z)-3-(5-bromo-2-hydroxycyclohexyl)-2-(4-nitrocyclohexyl)prop-2-enenitrile
Formula:C15H21N2O3Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(Z)-3-(5-bromo-2-hydroxycyclohexyl)-2-(4-nitrocyclohexyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-3-(5-bromo-2-hydroxycyclohexyl)-2-(4-nitrocyclohexyl)prop-2-enenitrile |
| MolecularFormula | C15H21N2O3Br |
| Smiles | N#C/C(/C(CC1)CCC1[N+]([O-])=O)=C\C(CC(CC1)Br)C1O |
| InChI | InChI=1S/C15H21BrN2O3/c16-13-3-6-15(19)11(8-13)7-12(9-17)10-1-4-14(5-2-10)18(20)21/h7,10-11,13-15,19H,1-6,8H2 |
| InChIK | SXOQXIKFVOWXTB-UHFFFAOYSA-N |
| TotalMolweight | 357.247 |
| Molweight | 357.247 |
| MonoisotopicMass | 356.073554 |
| CLogP | 2.2807 |
| CLogS | -4.318 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 240.39 |
| Relative PSA | 0.23745 |
| PolarSurfaceArea | 89.84 |
| Druglikeness | -17.91 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
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