(E)-1-(4-chloro-3-nitrophenyl)-3-naphthalen-1-ylprop-2-en-1-one
Formula:C19H12NO3Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-1-(4-chloro-3-nitrophenyl)-3-naphthalen-1-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-chloro-3-nitrophenyl)-3-naphthalen-1-ylprop-2-en-1-one |
| MolecularFormula | C19H12NO3Cl |
| Smiles | [O-][N+](c(cc(cc1)C(/C=C/c2cccc3ccccc23)=O)c1Cl)=O |
| InChI | InChI=1S/C19H12ClNO3/c20-17-10-8-15(12-18(17)21(23)24)19(22)11-9-14-6-3-5-13-4-1-2-7-16(13)14/h1-12H |
| InChIK | VGFRYIAYANFVFU-UHFFFAOYSA-N |
| TotalMolweight | 337.761 |
| Molweight | 337.761 |
| MonoisotopicMass | 337.050571 |
| CLogP | 4.1826 |
| CLogS | -6.642 |
| H Acceptors | 4 |
| TotalSurfaceArea | 250.96 |
| Relative PSA | 0.17318 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -4.945 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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