[2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C21H13N5O9
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C21H13N5O9 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c(cccc1)c1OC(c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1)=O)=O)=O |
| InChI | InChI=1S/C21H13N5O9/c27-20(13-5-7-16(8-6-13)24(29)30)23-22-12-14-3-1-2-4-19(14)35-21(28)15-9-17(25(31)32)11-18(10-15)26(33)34/h1-12H,(H,23,27) |
| InChIK | KGLYKSPUUDOQSC-UHFFFAOYSA-N |
| TotalMolweight | 479.36 |
| Molweight | 479.36 |
| MonoisotopicMass | 479.07133 |
| CLogP | 1.8673 |
| CLogS | -6.571 |
| H Acceptors | 14 |
| H Donors | 1 |
| TotalSurfaceArea | 345.51 |
| Relative PSA | 0.43504 |
| PolarSurfaceArea | 205.22 |
| Druglikeness | -1.0881 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| AcidicOxygens | 3 |
| StereoCon |
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1 - [2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
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