4-chloro-2-nitro-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]phenolate
Formula:C14H8N4O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-chloro-2-nitro-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]phenolate is a drug-like molecule.
| MolName | 4-chloro-2-nitro-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]phenolate |
| MolecularFormula | C14H8N4O4Cl |
| Smiles | [O-]c(c(/C=N/c(cc1)cc(N2)c1NC2=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C14H9ClN4O4/c15-8-3-7(13(20)12(4-8)19(22)23)6-16-9-1-2-10-11(5-9)18-14(21)17-10/h1-6,20H,(H2,17,18,21)/p-1 |
| InChIK | PGORHPOLPFBCDG-UHFFFAOYSA-M |
| TotalMolweight | 331.695 |
| Molweight | 331.695 |
| MonoisotopicMass | 331.023408 |
| CLogP | -0.3142 |
| CLogS | -5 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 231.57 |
| Relative PSA | 0.39802 |
| PolarSurfaceArea | 122.37 |
| Druglikeness | -4.3431 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-chloro-2-nitro-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]phenolate | 2 - 4-chloro-2-nitro-6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]phenolate
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