2-chloro-3,4-dihydroxy-5-nitrobenzaldehyde
Formula:C7H4NO5Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-chloro-3,4-dihydroxy-5-nitrobenzaldehyde is a drug-like molecule.
| MolName | 2-chloro-3,4-dihydroxy-5-nitrobenzaldehyde |
| MolecularFormula | C7H4NO5Cl |
| Smiles | [O-][N+](c(cc(C=O)c(Cl)c1O)c1O)=O |
| InChI | InChI=1S/C7H4ClNO5/c8-5-3(2-10)1-4(9(13)14)6(11)7(5)12/h1-2,11-12H |
| InChIK | CSLHJKBTWPZQQO-UHFFFAOYSA-N |
| TotalMolweight | 217.564 |
| Molweight | 217.564 |
| MonoisotopicMass | 216.977801 |
| CLogP | 0.5859 |
| CLogS | -2.544 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 144.59 |
| Relative PSA | 0.48178 |
| PolarSurfaceArea | 103.35 |
| Druglikeness | -9.1645 |
| 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 | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-chloro-3,4-dihydroxy-5-nitrobenzaldehyde | 2 - 2-chloro-3,4-dihydroxy-5-nitrobenzaldehyde
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