Common name
benzonitrile
IUPAC name
benzonitrile
SMILES
c1ccc(cc1)C#N
Common name
benzonitrile
IUPAC name
benzonitrile
SMILES
c1ccc(cc1)C#N
INCHI
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
FORMULA
C7H5N
Common name
benzonitrile
IUPAC name
benzonitrile
Molecular weight
103.121
clogP
1.869
clogS
-1.652
Frequency
0.0041
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02341 | metaflumizone |
|
Insecticide | Insecticide |
| FDBD02977 | azoxystrobin |
|
Fungicide | Fungicide |
12 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b65_ligand_frag_4.mol2 | 3b65 | 1 | -7.01 | c1ccc(cc1)C#N | 8 |
| 4o4g_ligand_frag_1.mol2 | 4o4g | 1 | -7.01 | c1ccc(cc1)C#N | 8 |
| 3m8p_ligand_frag_4.mol2 | 3m8p | 1 | -7.00 | c1ccc(cc1)C#N | 8 |
| 1etz_ligand_frag_5.mol2 | 1etz | 1 | -6.93 | c1ccc(cc1)C#N | 8 |
| 3b5r_ligand_frag_4.mol2 | 3b5r | 1 | -6.91 | c1ccc(cc1)C#N | 8 |
| 1zp5_ligand_frag_1.mol2 | 1zp5 | 1 | -6.89 | c1ccc(cc1)C#N | 8 |
| 3b66_ligand_frag_4.mol2 | 3b66 | 1 | -6.89 | c1ccc(cc1)C#N | 8 |
| 2i3z_ligand_frag_2.mol2 | 2i3z | 1 | -6.87 | c1ccccc1C#N | 8 |
| 2onc_ligand_frag_1.mol2 | 2onc | 1 | -6.87 | c1ccccc1C#N | 8 |
116 ,
12
