(E)-1-(4-cyclohexylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
Formula:C21H21NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-cyclohexylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-cyclohexylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C21H21NO3 |
| Smiles | [O-][N+](c1cc(/C=C/C(c2ccc(C3CCCCC3)cc2)=O)ccc1)=O |
| InChI | InChI=1S/C21H21NO3/c23-21(14-9-16-5-4-8-20(15-16)22(24)25)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h4-5,8-15,17H,1-3,6-7H2 |
| InChIK | VVIRXGHJJUQRAK-UHFFFAOYSA-N |
| TotalMolweight | 335.402 |
| Molweight | 335.402 |
| MonoisotopicMass | 335.152144 |
| CLogP | 4.519 |
| CLogS | -6.067 |
| H Acceptors | 4 |
| TotalSurfaceArea | 268.74 |
| Relative PSA | 0.16172 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -9.7568 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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