[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] benzoate
Formula:C20H14N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] benzoate is a drug-like molecule.
| MolName | [4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] benzoate |
| MolecularFormula | C20H14N4O6 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(cc1)ccc1OC(c1ccccc1)=O)=O |
| InChI | InChI=1S/C20H14N4O6/c25-20(15-4-2-1-3-5-15)30-17-9-6-14(7-10-17)13-21-22-18-11-8-16(23(26)27)12-19(18)24(28)29/h1-13,22H |
| InChIK | NDQINONGCBGWDB-UHFFFAOYSA-N |
| TotalMolweight | 406.353 |
| Molweight | 406.353 |
| MonoisotopicMass | 406.091336 |
| CLogP | 4.4282 |
| CLogS | -5.539 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 304.09 |
| Relative PSA | 0.35138 |
| PolarSurfaceArea | 142.33 |
| Druglikeness | -3.3782 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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