2-(3H-benzimidazol-5-yliminomethyl)-4,6-dinitrophenolate
Formula:C14H8N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(3H-benzimidazol-5-yliminomethyl)-4,6-dinitrophenolate is a drug-like molecule.
| MolName | 2-(3H-benzimidazol-5-yliminomethyl)-4,6-dinitrophenolate |
| MolecularFormula | C14H8N5O5 |
| Smiles | [O-]c(c(/C=N/c(cc1)cc2c1nc[nH]2)cc([N+]([O-])=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C14H9N5O5/c20-14-8(3-10(18(21)22)5-13(14)19(23)24)6-15-9-1-2-11-12(4-9)17-7-16-11/h1-7,20H,(H,16,17)/p-1 |
| InChIK | HSECRSXZWAGYDK-UHFFFAOYSA-M |
| TotalMolweight | 326.248 |
| Molweight | 326.248 |
| MonoisotopicMass | 326.052545 |
| CLogP | -1.3043 |
| CLogS | -3.993 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 235.58 |
| Relative PSA | 0.47368 |
| PolarSurfaceArea | 155.74 |
| Druglikeness | -4.7196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-(3H-benzimidazol-5-yliminomethyl)-4,6-dinitrophenolate | 2 - 2-(3H-benzimidazol-5-yliminomethyl)-4,6-dinitrophenolate
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