[4-[(Z)-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
Formula:C31H27N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C31H27N3O3 |
| Smiles | O=C(c1ccc(CN(CC2)Cc3c2cccc3)cc1)N/N=C\c(cc1)ccc1OC(c1ccccc1)=O |
| InChI | InChI=1S/C31H27N3O3/c35-30(26-14-10-24(11-15-26)21-34-19-18-25-6-4-5-9-28(25)22-34)33-32-20-23-12-16-29(17-13-23)37-31(36)27-7-2-1-3-8-27/h1-17,20H,18-19,21-22H2,(H,33,35) |
| InChIK | JLIRQBQUVJXUJY-UHFFFAOYSA-N |
| TotalMolweight | 489.573 |
| Molweight | 489.573 |
| MonoisotopicMass | 489.205242 |
| CLogP | 5.7689 |
| CLogS | -6.377 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 386.1 |
| Relative PSA | 0.16213 |
| PolarSurfaceArea | 71 |
| Druglikeness | 5.9117 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67568 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [4-[(Z)-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] benzoate | 2 - [4-[(Z)-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
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