3-[(E)-2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one
Formula:C22H15N2OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one is a drug-like molecule.
| MolName | 3-[(E)-2-(2-bromophenyl)ethenyl]-1-phenylcyclohepta[c]pyrazol-8-one |
| MolecularFormula | C22H15N2OBr |
| Smiles | O=C(C=CC=C1)c2c1c(/C=C/c(cccc1)c1Br)nn2-c1ccccc1 |
| InChI | InChI=1S/C22H15BrN2O/c23-19-12-6-4-8-16(19)14-15-20-18-11-5-7-13-21(26)22(18)25(24-20)17-9-2-1-3-10-17/h1-15H |
| InChIK | YVNHNIPXXJDMIF-UHFFFAOYSA-N |
| TotalMolweight | 403.278 |
| Molweight | 403.278 |
| MonoisotopicMass | 402.036774 |
| CLogP | 4.3774 |
| CLogS | -5.819 |
| H Acceptors | 3 |
| TotalSurfaceArea | 283.12 |
| Relative PSA | 0.10907 |
| PolarSurfaceArea | 34.89 |
| Druglikeness | 2.4597 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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