| MolName | [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate |
| MolecularFormula | C30H24N3O4Br |
| Smiles | O=C(CNC(C(c1ccccc1)c1ccccc1)=O)N/N=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C30H24BrN3O4/c31-25-15-13-24(14-16-25)30(37)38-26-17-11-21(12-18-26)19-33-34-27(35)20-32-29(36)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-19,28H,20H2,(H,32,36)(H,34,35) |
| InChIK | LSHRIKXZNSIYKB-UHFFFAOYSA-N |
| TotalMolweight | 570.442 |
| Molweight | 570.442 |
| MonoisotopicMass | 569.095018 |
| CLogP | 5.9667 |
| CLogS | -6.906 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 408.36 |
| Relative PSA | 0.2046 |
| PolarSurfaceArea | 96.86 |
| Druglikeness | 4.2479 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60526 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 12 |
| Amides | 1 |
| StereoCon |
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1 - [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate | 2 - [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate