[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate
Formula:C22H21NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate is a drug-like molecule.
| MolName | [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] cyclohexanecarboxylate |
| MolecularFormula | C22H21NO5 |
| Smiles | [O-][N+](c1cc(/C=C/C(c(cc2)ccc2OC(C2CCCCC2)=O)=O)ccc1)=O |
| InChI | InChI=1S/C22H21NO5/c24-21(14-9-16-5-4-8-19(15-16)23(26)27)17-10-12-20(13-11-17)28-22(25)18-6-2-1-3-7-18/h4-5,8-15,18H,1-3,6-7H2 |
| InChIK | ZDKKPWSPNWZBEY-UHFFFAOYSA-N |
| TotalMolweight | 379.411 |
| Molweight | 379.411 |
| MonoisotopicMass | 379.141974 |
| CLogP | 3.713 |
| CLogS | -5.926 |
| H Acceptors | 6 |
| TotalSurfaceArea | 296.49 |
| Relative PSA | 0.22429 |
| PolarSurfaceArea | 89.19 |
| Druglikeness | -8.8375 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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