[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate
Formula:C15H12N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C15H12N4O5 |
| Smiles | NC(N/N=C\c(cc1)ccc1OC(c1cccc([N+]([O-])=O)c1)=O)=O |
| InChI | InChI=1S/C15H12N4O5/c16-15(21)18-17-9-10-4-6-13(7-5-10)24-14(20)11-2-1-3-12(8-11)19(22)23/h1-9H,(H3,16,18,21) |
| InChIK | QSAIDBHAAGIWRL-UHFFFAOYSA-N |
| TotalMolweight | 328.283 |
| Molweight | 328.283 |
| MonoisotopicMass | 328.080771 |
| CLogP | 1.6442 |
| CLogS | -4.744 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 246.93 |
| Relative PSA | 0.42417 |
| PolarSurfaceArea | 139.6 |
| Druglikeness | -1.1197 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate
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