Common name
2-ethoxyacetonitrile
IUPAC name
2-ethoxyacetonitrile
SMILES
O(CC)CC#N
Common name
2-ethoxyacetonitrile
IUPAC name
2-ethoxyacetonitrile
SMILES
O(CC)CC#N
INCHI
InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3
FORMULA
C4H7NO
Common name
2-ethoxyacetonitrile
IUPAC name
2-ethoxyacetonitrile
Molecular weight
85.104
clogP
0.255
clogS
-0.795
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
33.02
Number of Rings
0
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l33_ligand_frag_0.mol2 | 4l33 | 0.5625 | -5.08 | N#CCOC=O | 6 |
| 1ikt_ligand_4_645.mol2 | 1ikt | 0.545455 | -5.98 | CCOCC | 5 |
| 1ikt_ligand_4_710.mol2 | 1ikt | 0.545455 | -5.84 | CCOCC | 5 |
| 4q1n_ligand_3_163.mol2 | 4q1n | 0.545455 | -5.56 | CCOCC | 5 |
| 3ggj_ligand_4_10.mol2 | 3ggj | 0.545455 | -5.50 | C(OCC)C | 5 |
| 2bvs_ligand_4_1785.mol2 | 2bvs | 0.545455 | -5.49 | CCOCC | 5 |
| 2xei_ligand_4_3045.mol2 | 2xei | 0.545455 | -5.37 | CCOCC | 5 |
229 ,
23
