[3-[(Z)-hydroxyiminomethyl]phenyl] 3,5-dinitrobenzoate
Formula:C14H9N3O7
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
[3-[(Z)-hydroxyiminomethyl]phenyl] 3,5-dinitrobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-hydroxyiminomethyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C14H9N3O7 |
| Smiles | [O-][N+](c1cc(C(Oc2cc(/C=N\O)ccc2)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C14H9N3O7/c18-14(24-13-3-1-2-9(4-13)8-15-19)10-5-11(16(20)21)7-12(6-10)17(22)23/h1-8,19H |
| InChIK | OOXXCAQEWZJVKW-UHFFFAOYSA-N |
| TotalMolweight | 331.239 |
| Molweight | 331.239 |
| MonoisotopicMass | 331.044052 |
| CLogP | 1.8016 |
| CLogS | -4.705 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 239.22 |
| Relative PSA | 0.45352 |
| PolarSurfaceArea | 150.53 |
| Druglikeness | -5.7976 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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