3-[(E)-2-phenylethenyl]-3,4-dihydroisochromen-1-one
Formula:C17H14O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-phenylethenyl]-3,4-dihydroisochromen-1-one is a drug-like molecule.
| MolName | 3-[(E)-2-phenylethenyl]-3,4-dihydroisochromen-1-one |
| MolecularFormula | C17H14O2 |
| Smiles | O=C(c1c(C2)cccc1)OC2/C=C/c1ccccc1 |
| InChI | InChI=1S/C17H14O2/c18-17-16-9-5-4-8-14(16)12-15(19-17)11-10-13-6-2-1-3-7-13/h1-11,15H,12H2/b11-10+/t15-/m1/s1 |
| InChIK | HSAHMKMXDFLDBH-AUECHBEKSA-N |
| TotalMolweight | 250.296 |
| Molweight | 250.296 |
| MonoisotopicMass | 250.09938 |
| CLogP | 3.537 |
| CLogS | -4.024 |
| H Acceptors | 2 |
| TotalSurfaceArea | 200.03 |
| Relative PSA | 0.11518 |
| PolarSurfaceArea | 26.3 |
| Druglikeness | -0.44338 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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