7-hydroxy-3-(4-nitrophenoxy)-2-(trifluoromethyl)chromen-4-one
Formula:C16H8NO6F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
7-hydroxy-3-(4-nitrophenoxy)-2-(trifluoromethyl)chromen-4-one is a drug-like molecule.
| MolName | 7-hydroxy-3-(4-nitrophenoxy)-2-(trifluoromethyl)chromen-4-one |
| MolecularFormula | C16H8NO6F3 |
| Smiles | [O-][N+](c(cc1)ccc1OC1=C(C(F)(F)F)Oc(cc(cc2)O)c2C1=O)=O |
| InChI | InChI=1S/C16H8F3NO6/c17-16(18,19)15-14(25-10-4-1-8(2-5-10)20(23)24)13(22)11-6-3-9(21)7-12(11)26-15/h1-7,21H |
| InChIK | XGDYVPBQAKQWEI-UHFFFAOYSA-N |
| TotalMolweight | 367.235 |
| Molweight | 367.235 |
| MonoisotopicMass | 367.030373 |
| CLogP | 2.7408 |
| CLogS | -5.206 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 239.67 |
| Relative PSA | 0.31944 |
| PolarSurfaceArea | 101.58 |
| Druglikeness | -14.556 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 7-hydroxy-3-(4-nitrophenoxy)-2-(trifluoromethyl)chromen-4-one | 2 - 7-hydroxy-3-(4-nitrophenoxy)-2-(trifluoromethyl)chromen-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off