Common name
chromen-1-ium-2-one
IUPAC name
chromen-1-ium-2-one
SMILES
[H+][O-]1C(=O)C=Cc2ccccc12
Common name
chromen-1-ium-2-one
IUPAC name
chromen-1-ium-2-one
SMILES
[H+][O-]1C(=O)C=Cc2ccccc12
INCHI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H/p+1
FORMULA
C9H6O2
Common name
chromen-1-ium-2-one
IUPAC name
chromen-1-ium-2-one
Molecular weight
146.143
clogP
2.505
clogS
-2.681
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 |
|---|---|---|---|---|---|
| 4mka_ligand_frag_1.mol2 | 4mka | 1 | -6.35 | c1ccc2ccoc(=O)c2c1 | 11 |
| 3ml2_ligand_frag_3.mol2 | 3ml2 | 1 | -5.98 | O=c1ccc2c(o1)cccc2 | 11 |
| 4ty8_ligand_frag_0.mol2 | 4ty8 | 0.813953 | -6.88 | c12ccc(cc1ccc(=O)o2)C | 12 |
| 4ty8_ligand.mol2 | 4ty8 | 0.813953 | -6.88 | Cc1cc2c(cc1)oc(=O)cc2 | 13 |
| 4l0v_ligand_frag_0.mol2 | 4l0v | 0.763158 | -7.63 | c1c(=O)c2ccccc2oc1 | 11 |
| 4l33_ligand_frag_2.mol2 | 4l33 | 0.763158 | -7.61 | c1oc2ccccc2c(=O)c1 | 11 |
| 4l0b_ligand_frag_2.mol2 | 4l0b | 0.763158 | -7.60 | c1oc2ccccc2c(=O)c1 | 11 |
111 ,
12
