[4-bromo-2-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
Formula:C26H17N3O4BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[4-bromo-2-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate |
| MolecularFormula | C26H17N3O4BrCl |
| Smiles | O=C(C(N/N=C\c(cc(cc1)Br)c1OC(c(cc1)ccc1Cl)=O)=O)Nc1cccc2ccccc12 |
| InChI | InChI=1S/C26H17BrClN3O4/c27-19-10-13-23(35-26(34)17-8-11-20(28)12-9-17)18(14-19)15-29-31-25(33)24(32)30-22-7-3-5-16-4-1-2-6-21(16)22/h1-15H,(H,30,32)(H,31,33) |
| InChIK | IBWGUWHQCNKDBD-UHFFFAOYSA-N |
| TotalMolweight | 550.795 |
| Molweight | 550.795 |
| MonoisotopicMass | 549.009095 |
| CLogP | 6.1 |
| CLogS | -8.171 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 372.36 |
| Relative PSA | 0.22438 |
| PolarSurfaceArea | 96.86 |
| Druglikeness | 1.6263 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate | 2 - [4-bromo-2-[(Z)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
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