Common name
(E)-3-hydroxy-3-methoxyacrylaldehyde
IUPAC name
(E)-3-hydroxy-3-methoxyacrylaldehyde
SMILES
CO/C(=C/C=O)/O
Common name
(E)-3-hydroxy-3-methoxyacrylaldehyde
IUPAC name
(E)-3-hydroxy-3-methoxyacrylaldehyde
SMILES
CO/C(=C/C=O)/O
INCHI
InChI=1S/C4H6O3/c1-7-4(6)2-3-5/h2-3,6H,1H3/b4-2+
FORMULA
C4H6O3
Common name
(E)-3-hydroxy-3-methoxyacrylaldehyde
IUPAC name
(E)-3-hydroxy-3-methoxyacrylaldehyde
Molecular weight
102.089
clogP
-0.354
clogS
0.604
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02978 | bifujunzhi |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1m7y_ligand_2_33.mol2 | 1m7y | 0.25 | -5.20 | COC=C | 4 |
| 4ijq_ligand_4_195.mol2 | 4ijq | 0.208333 | -5.25 | C/C=C\OC | 5 |
| 4ijq_ligand_4_85.mol2 | 4ijq | 0.208333 | -5.13 | C/C=C\OC | 5 |
| 1q6t_ligand_3_363.mol2 | 1q6t | 0.185185 | -5.12 | C(C)(C)/C=C/OC | 7 |
| 1m7y_ligand_3_83.mol2 | 1m7y | 0.172414 | -5.32 | C(C[NH3+])OC=C | 6 |
| 1qm4_ligand.mol2 | 1qm4 | 0.159091 | -5.28 | C(=C\OC)\[C@@H](C(=O)O)[NH3+] | 10 |
105 ,
11
