[4-bromo-2-[(Z)-[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
Formula:C30H22N4O3Br2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C30H22N4O3Br2 |
| Smiles | O=C(C(C1)=NNC1(c1ccccc1)c1ccccc1)N/N=C\c(cc(cc1)Br)c1OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C30H22Br2N4O3/c31-24-13-11-20(12-14-24)29(38)39-27-16-15-25(32)17-21(27)19-33-35-28(37)26-18-30(36-34-26,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17,19,36H,18H2,(H,35,37) |
| InChIK | WJOYEHKKVPQHLT-UHFFFAOYSA-N |
| TotalMolweight | 646.338 |
| Molweight | 646.338 |
| MonoisotopicMass | 644.005863 |
| CLogP | 6.8625 |
| CLogS | -8.439 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 416.62 |
| Relative PSA | 0.19687 |
| PolarSurfaceArea | 92.15 |
| Druglikeness | 3.9169 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51282 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 10 |
| StereoCon |
Click to Load Molecule:
1 - [4-bromo-2-[(Z)-[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate | 2 - [4-bromo-2-[(Z)-[(5,5-diphenyl-1,4-dihydropyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
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