Common name
3-iodoprop-2-ynyl N-methylcarbamate
IUPAC name
3-iodoprop-2-ynyl N-methylcarbamate
SMILES
CNC(=O)OCC#CI
Common name
3-iodoprop-2-ynyl N-methylcarbamate
IUPAC name
3-iodoprop-2-ynyl N-methylcarbamate
SMILES
CNC(=O)OCC#CI
INCHI
InChI=1S/C5H6INO2/c1-7-5(8)9-4-2-3-6/h4H2,1H3,(H,7,8)
FORMULA
C5H6INO2
Common name
3-iodoprop-2-ynyl N-methylcarbamate
IUPAC name
3-iodoprop-2-ynyl N-methylcarbamate
Molecular weight
239.011
clogP
0.653
clogS
-1.453
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
38.33
Number of Rings
0
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2aux_ligand_3_64.mol2 | 2aux | 0.575758 | -5.60 | CNC(=O)OCC | 7 |
| 4djo_ligand_3_439.mol2 | 4djo | 0.575758 | -5.59 | CNC(=O)OCC | 7 |
| 1yt7_ligand_3_143.mol2 | 1yt7 | 0.575758 | -5.55 | CNC(=O)OCC | 7 |
| 4djq_ligand_3_357.mol2 | 4djq | 0.575758 | -5.52 | CCOC(=O)NC | 7 |
| 3hhu_ligand_2_0.mol2 | 3hhu | 0.575758 | -5.36 | CCOC(=O)NC | 7 |
| 2fs9_ligand_2_39.mol2 | 2fs9 | 0.575758 | -5.35 | CNC(=O)OCC | 7 |
| 1a7x_ligand_3_97.mol2 | 1a7x | 0.575758 | -5.09 | C(C)OC(=O)NC | 7 |
| 1zsr_ligand_2_0.mol2 | 1zsr | 0.558824 | -6.54 | CNC(=O)OC(C)(C)C | 9 |
| 1zsf_ligand_2_0.mol2 | 1zsf | 0.558824 | -6.53 | CNC(=O)OC(C)(C)C | 9 |
108 ,
11
