[1-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
Formula:C24H18N4O6S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[1-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-nitrobenzenesulfonate is a drug-like molecule.
| MolName | [1-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-nitrobenzenesulfonate |
| MolecularFormula | C24H18N4O6S |
| Smiles | Nc(cc1)ccc1C(N/N=C\c(c1ccccc1cc1)c1OS(c(cc1)ccc1[N+]([O-])=O)(=O)=O)=O |
| InChI | InChI=1S/C24H18N4O6S/c25-18-8-5-17(6-9-18)24(29)27-26-15-22-21-4-2-1-3-16(21)7-14-23(22)34-35(32,33)20-12-10-19(11-13-20)28(30)31/h1-15H,25H2,(H,27,29) |
| InChIK | OFSHQVKTPCEUEK-UHFFFAOYSA-N |
| TotalMolweight | 490.495 |
| Molweight | 490.495 |
| MonoisotopicMass | 490.094706 |
| CLogP | 3.676 |
| CLogS | -6.637 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 352.12 |
| Relative PSA | 0.34159 |
| PolarSurfaceArea | 165.05 |
| Druglikeness | -6.2004 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [1-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-nitrobenzenesulfonate | 2 - [1-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
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