2-chloro-3,4-dihydroxy-5-nitrobenzonitrile
Formula:C7H3N2O4Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-chloro-3,4-dihydroxy-5-nitrobenzonitrile is a drug-like molecule.
| MolName | 2-chloro-3,4-dihydroxy-5-nitrobenzonitrile |
| MolecularFormula | C7H3N2O4Cl |
| Smiles | N#Cc(c(Cl)c1O)cc([N+]([O-])=O)c1O |
| InChI | InChI=1S/C7H3ClN2O4/c8-5-3(2-9)1-4(10(13)14)6(11)7(5)12/h1,11-12H |
| InChIK | FCCMPPPCJVQGBC-UHFFFAOYSA-N |
| TotalMolweight | 214.564 |
| Molweight | 214.564 |
| MonoisotopicMass | 213.978135 |
| CLogP | 0.4882 |
| CLogS | -2.993 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 146.76 |
| Relative PSA | 0.4782 |
| PolarSurfaceArea | 110.07 |
| Druglikeness | -11.121 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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