(2-cyclohexylsulfanyl-5-nitrophenyl)methyl (E)-3-phenylprop-2-enoate
Formula:C22H23NO4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-cyclohexylsulfanyl-5-nitrophenyl)methyl (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | (2-cyclohexylsulfanyl-5-nitrophenyl)methyl (E)-3-phenylprop-2-enoate |
| MolecularFormula | C22H23NO4S |
| Smiles | [O-][N+](c(cc1)cc(COC(/C=C/c2ccccc2)=O)c1SC1CCCCC1)=O |
| InChI | InChI=1S/C22H23NO4S/c24-22(14-11-17-7-3-1-4-8-17)27-16-18-15-19(23(25)26)12-13-21(18)28-20-9-5-2-6-10-20/h1,3-4,7-8,11-15,20H,2,5-6,9-10,16H2 |
| InChIK | TZPOHCHMMBAIMI-UHFFFAOYSA-N |
| TotalMolweight | 397.494 |
| Molweight | 397.494 |
| MonoisotopicMass | 397.134779 |
| CLogP | 4.503 |
| CLogS | -6.082 |
| H Acceptors | 5 |
| TotalSurfaceArea | 309.99 |
| Relative PSA | 0.22888 |
| PolarSurfaceArea | 97.42 |
| Druglikeness | -10.845 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2-cyclohexylsulfanyl-5-nitrophenyl)methyl (E)-3-phenylprop-2-enoate | 2 - (2-cyclohexylsulfanyl-5-nitrophenyl)methyl (E)-3-phenylprop-2-enoate
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