[3-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C21H13N5O9
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [3-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C21H13N5O9 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c1cccc(OC(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2)=O)c1)=O)=O |
| InChI | InChI=1S/C21H13N5O9/c27-20(14-4-6-16(7-5-14)24(29)30)23-22-12-13-2-1-3-19(8-13)35-21(28)15-9-17(25(31)32)11-18(10-15)26(33)34/h1-12H,(H,23,27) |
| InChIK | MCDQSMPUEHAZRB-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 | 0.57143 |
| 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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