Common name
(S)-2-bromopropanenitrile
IUPAC name
(S)-2-bromopropanenitrile
SMILES
[C@@H](Br)(C#N)C
Common name
(S)-2-bromopropanenitrile
IUPAC name
(S)-2-bromopropanenitrile
SMILES
[C@@H](Br)(C#N)C
INCHI
1S/C3H4BrN/c1-3(4)2-5/h3H,1H3/t3-/m0/s1
FORMULA
C3H4BrN
Common name
(S)-2-bromopropanenitrile
IUPAC name
(S)-2-bromopropanenitrile
Molecular weight
133.975
clogP
0.739
clogS
-1.221
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 |
|---|---|---|---|---|---|
| 4rg0_ligand_frag_7.mol2 | 4rg0 | 0.555556 | -5.98 | C(C#N)(C)C | 5 |
| 4g9c_ligand_frag_4.mol2 | 4g9c | 0.555556 | -5.89 | C(C)(C)C#N | 5 |
| 4fc0_ligand_frag_5.mol2 | 4fc0 | 0.555556 | -5.82 | C(C)(C)C#N | 5 |
| 2b5j_ligand_1_4.mol2 | 2b5j | 0.555556 | -5.63 | C(C#N)C | 4 |
| 4o2a_ligand_1_5.mol2 | 4o2a | 0.555556 | -5.57 | CCC#N | 4 |
| 4eft_ligand_1_1.mol2 | 4eft | 0.555556 | -5.42 | CCC#N | 4 |
| 4ivd_ligand_1_3.mol2 | 4ivd | 0.555556 | -5.40 | CCC#N | 4 |
| 6prc_ligand_frag_2.mol2 | 6prc | 0.555556 | -5.36 | C(C#N)C | 4 |
106 ,
11
