4-nitro-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenolate
Formula:C21H16N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenolate |
| MolecularFormula | C21H16N3O5 |
| Smiles | [O-]c(cc1)c(/C=N\NC(c(cc2)ccc2OCc2ccccc2)=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C21H17N3O5/c25-20-11-8-18(24(27)28)12-17(20)13-22-23-21(26)16-6-9-19(10-7-16)29-14-15-4-2-1-3-5-15/h1-13,25H,14H2,(H,23,26)/p-1 |
| InChIK | MVYJYDQSPPDTQC-UHFFFAOYSA-M |
| TotalMolweight | 390.374 |
| Molweight | 390.374 |
| MonoisotopicMass | 390.108997 |
| CLogP | 1.7044 |
| CLogS | -5.226 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 301.71 |
| Relative PSA | 0.30065 |
| PolarSurfaceArea | 119.57 |
| Druglikeness | -1.1176 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-nitro-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenolate | 2 - 4-nitro-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenolate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off