[3-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
Formula:C15H11N5O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [3-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C15H11N5O7 |
| Smiles | NC(N/N=C\c1cccc(OC(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2)=O)c1)=O |
| InChI | InChI=1S/C15H11N5O7/c16-15(22)18-17-8-9-2-1-3-13(4-9)27-14(21)10-5-11(19(23)24)7-12(6-10)20(25)26/h1-8H,(H3,16,18,22) |
| InChIK | LFPYAGKUBVMKGJ-UHFFFAOYSA-N |
| TotalMolweight | 373.28 |
| Molweight | 373.28 |
| MonoisotopicMass | 373.06585 |
| CLogP | 0.7226 |
| CLogS | -5.204 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 270.6 |
| Relative PSA | 0.49948 |
| PolarSurfaceArea | 185.42 |
| Druglikeness | -1.1197 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [3-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate | 2 - [3-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
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