Common name
6-methyl-2H-pyran-2,4(3H)-dione
IUPAC name
6-methyl-2H-pyran-2,4(3H)-dione
SMILES
O=C(C1)OC(C)=CC1=O
Common name
6-methyl-2H-pyran-2,4(3H)-dione
IUPAC name
6-methyl-2H-pyran-2,4(3H)-dione
SMILES
O=C(C1)OC(C)=CC1=O
INCHI
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2H,3H2,1H3
FORMULA
C6H6O3
Common name
6-methyl-2H-pyran-2,4(3H)-dione
IUPAC name
6-methyl-2H-pyran-2,4(3H)-dione
Molecular weight
126.110
clogP
2.926
clogS
-1.518
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
38.8
Number of Rings
0
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03243 | dehydroacetic acid |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bgr_ligand_1_3.mol2 | 2bgr | 0.181818 | -5.44 | S(C)C | 3 |
| 3ewc_ligand_1_2.mol2 | 3ewc | 0.181818 | -5.44 | CSC | 3 |
| 2pt9_ligand_2_9.mol2 | 2pt9 | 0.181818 | -5.42 | C[S](C)C | 4 |
| 4f3c_ligand_2_6.mol2 | 4f3c | 0.181818 | -5.42 | CSC | 3 |
| 4je8_ligand_1_3.mol2 | 4je8 | 0.181818 | -5.42 | S(C)C | 3 |
| 1d6s_ligand_1_3.mol2 | 1d6s | 0.181818 | -5.41 | S(C)C | 3 |
811 ,
82
