Common name
8-methylchromen-1-ium-2-one
IUPAC name
8-methylchromen-1-ium-2-one
SMILES
[H+][O-]1C(=O)C=Cc2cccc(C)c12
Common name
8-methylchromen-1-ium-2-one
IUPAC name
8-methylchromen-1-ium-2-one
SMILES
[H+][O-]1C(=O)C=Cc2cccc(C)c12
INCHI
InChI=1S/C10H8O2/c1-7-3-2-4-8-5-6-9(11)12-10(7)8/h2-6H,1H3/p+1
FORMULA
C10H8O2
Common name
8-methylchromen-1-ium-2-one
IUPAC name
8-methylchromen-1-ium-2-one
Molecular weight
160.169
clogP
2.936
clogS
-3.230
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
30.21
Number of Rings
2
Rotatable Bond
0
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ty8_ligand_frag_0.mol2 | 4ty8 | 0.854167 | -6.88 | c12ccc(cc1ccc(=O)o2)C | 12 |
| 4ty8_ligand.mol2 | 4ty8 | 0.854167 | -6.88 | Cc1cc2c(cc1)oc(=O)cc2 | 13 |
| 4klv_ligand_frag_0.mol2 | 4klv | 0.803922 | -7.45 | O=c1oc2c(c(c1)C)cccc2 | 12 |
| 3ml2_ligand_1_3.mol2 | 3ml2 | 0.803922 | -6.08 | Cc1cc(=O)oc2c1cccc2 | 12 |
| 4mka_ligand_frag_1.mol2 | 4mka | 0.76087 | -6.35 | c1ccc2ccoc(=O)c2c1 | 11 |
| 3ml2_ligand_frag_3.mol2 | 3ml2 | 0.76087 | -5.98 | O=c1ccc2c(o1)cccc2 | 11 |
100 ,
11
