Common name
2-bromoacetonitrile
IUPAC name
2-bromoacetonitrile
SMILES
C(Br)C#N
Common name
2-bromoacetonitrile
IUPAC name
2-bromoacetonitrile
SMILES
C(Br)C#N
INCHI
1S/C2H2BrN/c3-1-2-4/h1H2
FORMULA
C2H2BrN
Common name
2-bromoacetonitrile
IUPAC name
2-bromoacetonitrile
Molecular weight
119.948
clogP
0.646
clogS
-1.174
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03241 | bromothalonil |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1n8u_ligand_1_10.mol2 | 1n8u | 0.571429 | -5.75 | CCBr | 3 |
| 1n8v_ligand_1_10.mol2 | 1n8v | 0.571429 | -5.75 | C(Br)C | 3 |
| 4g93_ligand_1_3.mol2 | 4g93 | 0.571429 | -5.44 | C(Br)C | 3 |
| 1n8u_ligand_2_54.mol2 | 1n8u | 0.444444 | -5.92 | CCCBr | 4 |
| 1n8v_ligand_2_54.mol2 | 1n8v | 0.444444 | -5.92 | CCCBr | 4 |
| 4k2f_ligand_frag_1.mol2 | 4k2f | 0.428571 | -5.63 | CC#N | 3 |
| 4k2g_ligand_frag_2.mol2 | 4k2g | 0.428571 | -5.60 | CC#N | 3 |
| 1h07_ligand_frag_3.mol2 | 1h07 | 0.428571 | -5.50 | C(#N)C | 3 |
108 ,
11
