(3,4-dihydroxy-5-nitrophenyl)-pyridin-3-ylmethanone
Formula:C12H8N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3,4-dihydroxy-5-nitrophenyl)-pyridin-3-ylmethanone is a drug-like molecule.
| MolName | (3,4-dihydroxy-5-nitrophenyl)-pyridin-3-ylmethanone |
| MolecularFormula | C12H8N2O5 |
| Smiles | [O-][N+](c(cc(cc1O)C(c2cnccc2)=O)c1O)=O |
| InChI | InChI=1S/C12H8N2O5/c15-10-5-8(4-9(12(10)17)14(18)19)11(16)7-2-1-3-13-6-7/h1-6,15,17H |
| InChIK | VNKJWRKXIBFROA-UHFFFAOYSA-N |
| TotalMolweight | 260.205 |
| Molweight | 260.205 |
| MonoisotopicMass | 260.043323 |
| CLogP | 0.1757 |
| CLogS | -2.789 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 185.9 |
| Relative PSA | 0.43373 |
| PolarSurfaceArea | 116.24 |
| Druglikeness | -6.0355 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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