[4-[(Z)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
Formula:C23H15N4O4Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is not a drug-like molecule.
| MolName | [4-[(Z)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C23H15N4O4Cl |
| Smiles | [O-][N+](c1cccc(C(Oc2ccc(/C=N\Nc3c(ccc(Cl)c4)c4ncc3)cc2)=O)c1)=O |
| InChI | InChI=1S/C23H15ClN4O4/c24-17-6-9-20-21(10-11-25-22(20)13-17)27-26-14-15-4-7-19(8-5-15)32-23(29)16-2-1-3-18(12-16)28(30)31/h1-14H,(H,25,27) |
| InChIK | GVYSCUSODSTESF-UHFFFAOYSA-N |
| TotalMolweight | 446.849 |
| Molweight | 446.849 |
| MonoisotopicMass | 446.078183 |
| CLogP | 6.1014 |
| CLogS | -6.521 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.2 |
| Relative PSA | 0.26549 |
| PolarSurfaceArea | 109.4 |
| Druglikeness | -3.3011 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
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