[2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C26H20N4O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C26H20N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1c(/C=N\NC(CNc2cccc3ccccc23)=O)cccc1)=O)=O |
| InChI | InChI=1S/C26H20N4O5/c31-25(17-27-23-10-5-8-18-6-1-3-9-22(18)23)29-28-16-20-7-2-4-11-24(20)35-26(32)19-12-14-21(15-13-19)30(33)34/h1-16,27H,17H2,(H,29,31) |
| InChIK | AOIBSIYFXDLBGZ-UHFFFAOYSA-N |
| TotalMolweight | 468.468 |
| Molweight | 468.468 |
| MonoisotopicMass | 468.143371 |
| CLogP | 4.1968 |
| CLogS | -7.079 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 357.99 |
| Relative PSA | 0.28194 |
| PolarSurfaceArea | 125.61 |
| Druglikeness | -0.38667 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 - [2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [2-[(Z)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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