(E)-1-anthracen-9-yl-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one
Formula:C38H28N2O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-1-anthracen-9-yl-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-anthracen-9-yl-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one |
| MolecularFormula | C38H28N2O |
| Smiles | O=C(/C=C/c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1)c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C38H28N2O/c41-37(38-33-17-9-7-15-30(33)25-31-16-8-10-18-34(31)38)24-21-27-19-22-32(23-20-27)40-36(29-13-5-2-6-14-29)26-35(39-40)28-11-3-1-4-12-28/h1-25,36H,26H2/t36-/m0/s1 |
| InChIK | XHTIGFPTVVNHMA-BHVANESWSA-N |
| TotalMolweight | 528.653 |
| Molweight | 528.653 |
| MonoisotopicMass | 528.220163 |
| CLogP | 9.155 |
| CLogS | -9.985 |
| H Acceptors | 3 |
| TotalSurfaceArea | 412.02 |
| Relative PSA | 0.068201 |
| PolarSurfaceArea | 32.67 |
| Druglikeness | 3.5396 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46341 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 32 |
| Sp3Atoms | 2 |
| Symmetricatoms | 12 |
| StereoCon | racemate |
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1 - (E)-1-anthracen-9-yl-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one | 2 - (E)-1-anthracen-9-yl-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one
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