[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-nitrophenyl] naphthalene-1-carboxylate
Formula:C29H19N3O6
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
[4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-nitrophenyl] naphthalene-1-carboxylate is not a drug-like molecule.
| MolName | [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-nitrophenyl] naphthalene-1-carboxylate |
| MolecularFormula | C29H19N3O6 |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1cc2ccccc2cc1O)=O)cc1)c1OC(c1cccc2ccccc12)=O)=O |
| InChI | InChI=1S/C29H19N3O6/c33-26-16-21-8-2-1-7-20(21)15-24(26)28(34)31-30-17-18-12-13-27(25(14-18)32(36)37)38-29(35)23-11-5-9-19-6-3-4-10-22(19)23/h1-17,33H,(H,31,34) |
| InChIK | LTSPPKHNEIVQAI-UHFFFAOYSA-N |
| TotalMolweight | 505.485 |
| Molweight | 505.485 |
| MonoisotopicMass | 505.127387 |
| CLogP | 5.7536 |
| CLogS | -8.567 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 373.72 |
| Relative PSA | 0.27446 |
| PolarSurfaceArea | 133.81 |
| Druglikeness | -1.0774 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 26 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-nitrophenyl] naphthalene-1-carboxylate | 2 - [4-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2-nitrophenyl] naphthalene-1-carboxylate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off