Common name
buta-1,3-diene
IUPAC name
buta-1,3-diene
SMILES
C=CC=C
Common name
buta-1,3-diene
IUPAC name
buta-1,3-diene
SMILES
C=CC=C
INCHI
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
FORMULA
C4H6
Common name
buta-1,3-diene
IUPAC name
buta-1,3-diene
Molecular weight
54.090
clogP
0.876
clogS
-0.577
Frequency
0.0007
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01859 | pyrethrin I |
|
Insecticide | Insecticide |
| FDBD01860 | pyrethrin II |
|
Insecticide | Insecticide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2aqb_ligand_frag_1.mol2 | 2aqb | 1 | -5.85 | C=CC=C | 4 |
| 2c92_ligand_3_100.mol2 | 2c92 | 1 | -5.65 | C=CC=C | 4 |
| 1sqp_ligand_frag_7.mol2 | 1sqp | 1 | -5.45 | C=CC=C | 4 |
| 3dzt_ligand_1_8.mol2 | 3dzt | 0.75 | -5.96 | C(=C)C | 3 |
| 2a2g_ligand_frag_1.mol2 | 2a2g | 0.75 | -5.91 | C(=C)C | 3 |
210 ,
22
