Common name
prop-2-enal
IUPAC name
prop-2-enal
SMILES
O=CC=C
Common name
prop-2-enal
IUPAC name
prop-2-enal
SMILES
O=CC=C
INCHI
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
FORMULA
C3H4O
Common name
prop-2-enal
IUPAC name
prop-2-enal
Molecular weight
56.063
clogP
0.337
clogS
-0.087
Frequency
0.0007
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
17.07
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00760 | Ethacrynic acid |
|
Enzyme Inhibitors; Diuretics; Cardiovascular System; High-Ceiling Diuretics; Aryloxyacetic Acid Derivatives; | For the treatment of high blood pressure and edema caused by diseases like congestive heart failure, liver failure, and kidney failure. |
| FDBD02842 | acrolein |
|
Herbicide | Herbicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fcz_ligand_frag_1.mol2 | 1fcz | 1 | -5.67 | C=CC=O | 4 |
| 4rlu_ligand_frag_1.mol2 | 4rlu | 1 | -5.56 | C(=O)C=C | 4 |
| 1gsf_ligand_frag_2.mol2 | 1gsf | 1 | -5.51 | C(=O)C=C | 4 |
| 3dgq_ligand_frag_2.mol2 | 3dgq | 1 | -5.51 | C(=O)C=C | 4 |
| 2zu5_ligand_2_17.mol2 | 2zu5 | 1 | -5.30 | C(=C)C=O | 4 |
| 3hjo_ligand_frag_2.mol2 | 3hjo | 1 | -5.30 | C(=O)C=C | 4 |
| 1k2i_ligand_frag_0.mol2 | 1k2i | 1 | -5.19 | C(=C)C=O | 4 |
| 2gss_ligand_frag_2.mol2 | 2gss | 1 | -5.10 | C(=O)C=C | 4 |
| 11gs_ligand_2_100.mol2 | 11gs | 0.75 | -5.66 | C(=C\C)/C=O | 5 |
| 1qhr_ligand_2_0.mol2 | 1qhr | 0.75 | -5.54 | C(=C\C=O)\C | 5 |
527 ,
53
