[2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C20H12N6O10
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C20H12N6O10 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(cccc1)c1OC(c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1)=O)=O |
| InChI | InChI=1S/C20H12N6O10/c27-20(13-7-15(24(30)31)9-16(8-13)25(32)33)36-19-4-2-1-3-12(19)11-21-22-17-6-5-14(23(28)29)10-18(17)26(34)35/h1-11,22H |
| InChIK | MGSRYMCUMWEZBX-UHFFFAOYSA-N |
| TotalMolweight | 496.347 |
| Molweight | 496.347 |
| MonoisotopicMass | 496.061494 |
| CLogP | 2.585 |
| CLogS | -6.459 |
| H Acceptors | 16 |
| H Donors | 1 |
| TotalSurfaceArea | 351.43 |
| Relative PSA | 0.47716 |
| PolarSurfaceArea | 233.97 |
| Druglikeness | -3.3782 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| AcidicOxygens | 4 |
| StereoCon |
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1 - [2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
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