[4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate
Formula:C20H14N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate |
| MolecularFormula | C20H14N4O5 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(c2cnccc2)=O)c1OC(c1ccccc1)=O)=O |
| InChI | InChI=1S/C20H14N4O5/c25-19(15-7-4-10-21-12-15)23-22-13-16-11-17(24(27)28)8-9-18(16)29-20(26)14-5-2-1-3-6-14/h1-13H,(H,23,25) |
| InChIK | IOJIGHQDFUVJLD-UHFFFAOYSA-N |
| TotalMolweight | 390.354 |
| Molweight | 390.354 |
| MonoisotopicMass | 390.096421 |
| CLogP | 2.7096 |
| CLogS | -4.856 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 296.93 |
| Relative PSA | 0.33826 |
| PolarSurfaceArea | 126.47 |
| Druglikeness | -1.0881 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate | 2 - [4-nitro-2-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off