2,3-dihydroxy-5-nitrobenzonitrile
Formula:C7H4N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,3-dihydroxy-5-nitrobenzonitrile is a drug-like molecule.
| MolName | 2,3-dihydroxy-5-nitrobenzonitrile |
| MolecularFormula | C7H4N2O4 |
| Smiles | N#Cc1cc([N+]([O-])=O)cc(O)c1O |
| InChI | InChI=1S/C7H4N2O4/c8-3-4-1-5(9(12)13)2-6(10)7(4)11/h1-2,10-11H |
| InChIK | NNQAESZIAYMADQ-UHFFFAOYSA-N |
| TotalMolweight | 180.119 |
| Molweight | 180.119 |
| MonoisotopicMass | 180.017108 |
| CLogP | -0.1178 |
| CLogS | -2.257 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 131.34 |
| Relative PSA | 0.53434 |
| PolarSurfaceArea | 110.07 |
| Druglikeness | -11.31 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2,3-dihydroxy-5-nitrobenzonitrile | 2 - 2,3-dihydroxy-5-nitrobenzonitrile
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