[4-bromo-2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C26H19N4O5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[4-bromo-2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C26H19N4O5Br |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc(cc1)c(/C=N\NC(CNc2cc3ccccc3cc2)=O)cc1Br)=O)=O |
| InChI | InChI=1S/C26H19BrN4O5/c27-21-8-12-24(36-26(33)18-6-10-23(11-7-18)31(34)35)20(13-21)15-29-30-25(32)16-28-22-9-5-17-3-1-2-4-19(17)14-22/h1-15,28H,16H2,(H,30,32) |
| InChIK | ULDHRFYQHKQIOT-UHFFFAOYSA-N |
| TotalMolweight | 547.364 |
| Molweight | 547.364 |
| MonoisotopicMass | 546.053882 |
| CLogP | 4.922 |
| CLogS | -7.913 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 376.62 |
| Relative PSA | 0.26799 |
| PolarSurfaceArea | 125.61 |
| Druglikeness | -2.1767 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [4-bromo-2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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