Common name
acetonitrile
IUPAC name
acetonitrile
SMILES
CC#N
Common name
acetonitrile
IUPAC name
acetonitrile
SMILES
CC#N
INCHI
InChI=1S/C2H3N/c1-2-3/h1H3
FORMULA
C2H3N
Common name
acetonitrile
IUPAC name
acetonitrile
Molecular weight
41.052
clogP
-0.188
clogS
-0.105
Frequency
0.0161
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
0
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02251 | gamma-cyhalothrin |
|
Insecticide | Insecticide |
| FDBD02252 | lambda-cyhalothrin |
|
Insecticide | Insecticide |
| FDBD02253 | cypermethrin |
|
Insecticide | Insecticide |
| FDBD02254 | alpha-cypermethrin |
|
Insecticide | Insecticide |
| FDBD02255 | theta-cypermethrin |
|
Insecticide | Insecticide |
| FDBD02256 | zeta-cypermethrin |
|
Insecticide | Insecticide |
| FDBD02257 | cyphenothrin |
|
Insecticide | Insecticide |
| FDBD02258 | deltamethrin |
|
Insecticide | Insecticide |
| FDBD02265 | fenpirithrin |
|
Insecticide | Insecticide |
| FDBD02266 | fenpropathrin |
|
Insecticide | Insecticide |
47 ,
5
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k2f_ligand_frag_1.mol2 | 4k2f | 1 | -5.63 | CC#N | 3 |
| 4k2g_ligand_frag_2.mol2 | 4k2g | 1 | -5.60 | CC#N | 3 |
| 1h07_ligand_frag_3.mol2 | 1h07 | 1 | -5.50 | C(#N)C | 3 |
| 2iw6_ligand_frag_3.mol2 | 2iw6 | 1 | -5.44 | CC#N | 3 |
| 2b5j_ligand_frag_5.mol2 | 2b5j | 1 | -5.43 | CC#N | 3 |
| 1x78_ligand_frag_1.mol2 | 1x78 | 1 | -5.41 | CC#N | 3 |
| 1x7e_ligand_frag_1.mol2 | 1x7e | 1 | -5.37 | CC#N | 3 |
| 3fup_ligand_frag_1.mol2 | 3fup | 1 | -5.37 | CC#N | 3 |
104 ,
11
