2-nitro-1-(3-nitrophenyl)iminoguanidine
Formula:C7H6N6O4
Mutagenic:low
Tumorigenic:low
Reproductive Effective:low
2-nitro-1-(3-nitrophenyl)iminoguanidine is a drug-like molecule.
| MolName | 2-nitro-1-(3-nitrophenyl)iminoguanidine |
| MolecularFormula | C7H6N6O4 |
| Smiles | N/C(/N=N/c1cc([N+]([O-])=O)ccc1)=N/[N+]([O-])=O |
| InChI | InChI=1S/C7H6N6O4/c8-7(11-13(16)17)10-9-5-2-1-3-6(4-5)12(14)15/h1-4H,(H2,8,11) |
| InChIK | OTYDQLIWJKOMSQ-UHFFFAOYSA-N |
| TotalMolweight | 238.163 |
| Molweight | 238.163 |
| MonoisotopicMass | 238.045054 |
| CLogP | 0.4391 |
| CLogS | -4.287 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 175.11 |
| Relative PSA | 0.63183 |
| PolarSurfaceArea | 154.74 |
| Druglikeness | -10.432 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; azo; N-nitro |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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