7,8-dihydroxy-3-(4-nitrophenyl)-2-(trifluoromethyl)chromen-4-one
Formula:C16H8NO6F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
7,8-dihydroxy-3-(4-nitrophenyl)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 7,8-dihydroxy-3-(4-nitrophenyl)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C16H8NO6F3 |
| Smiles | [O-][N+](c(cc1)ccc1C(C(c1ccc2O)=O)=C(C(F)(F)F)Oc1c2O)=O |
| InChI | InChI=1S/C16H8F3NO6/c17-16(18,19)15-11(7-1-3-8(4-2-7)20(24)25)12(22)9-5-6-10(21)13(23)14(9)26-15/h1-6,21,23H |
| InChIK | LHISJTKTKJNDQR-UHFFFAOYSA-N |
| TotalMolweight | 367.235 |
| Molweight | 367.235 |
| MonoisotopicMass | 367.030373 |
| CLogP | 2.2047 |
| CLogS | -4.479 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 236.02 |
| Relative PSA | 0.33751 |
| PolarSurfaceArea | 112.58 |
| Druglikeness | -14.141 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 7,8-dihydroxy-3-(4-nitrophenyl)-2-(trifluoromethyl)chromen-4-one | 2 - 7,8-dihydroxy-3-(4-nitrophenyl)-2-(trifluoromethyl)chromen-4-one
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