(3,4-dihydroxy-5-nitrophenyl)-phenylmethanone
Formula:C13H9NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3,4-dihydroxy-5-nitrophenyl)-phenylmethanone is a drug-like molecule.
| MolName | (3,4-dihydroxy-5-nitrophenyl)-phenylmethanone |
| MolecularFormula | C13H9NO5 |
| Smiles | [O-][N+](c(cc(cc1O)C(c2ccccc2)=O)c1O)=O |
| InChI | InChI=1S/C13H9NO5/c15-11-7-9(6-10(13(11)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H |
| InChIK | MCOIDMKILOXTJS-UHFFFAOYSA-N |
| TotalMolweight | 259.216 |
| Molweight | 259.216 |
| MonoisotopicMass | 259.048074 |
| CLogP | 1.1766 |
| CLogS | -3.584 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 187.14 |
| Relative PSA | 0.37223 |
| PolarSurfaceArea | 103.35 |
| Druglikeness | -6.2807 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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