Common name
N-(2,6-dimethylphenyl)-N-(hydroxymethyl)formamide
IUPAC name
N-(2,6-dimethylphenyl)-N-(hydroxymethyl)formamide
SMILES
c1(c(cccc1C)C)N(C=O)CO
Common name
N-(2,6-dimethylphenyl)-N-(hydroxymethyl)formamide
IUPAC name
N-(2,6-dimethylphenyl)-N-(hydroxymethyl)formamide
SMILES
c1(c(cccc1C)C)N(C=O)CO
INCHI
InChI=1S/C10H13NO2/c1-8-4-3-5-9(2)10(8)11(6-12)7-13/h3-6,13H,7H2,1-2H3
FORMULA
C10H13NO2
Common name
N-(2,6-dimethylphenyl)-N-(hydroxymethyl)formamide
IUPAC name
N-(2,6-dimethylphenyl)-N-(hydroxymethyl)formamide
Molecular weight
179.216
clogP
1.427
clogS
-1.831
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
40.54
Number of Rings
1
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kiq_ligand_1_1.mol2 | 4kiq | 0.780488 | -7.14 | c1(c(cccc1)NC=O)C | 10 |
| 3b2w_ligand_1_0.mol2 | 3b2w | 0.780488 | -6.90 | N(C=O)c1ccccc1C | 10 |
| 2nyr_ligand_1_2.mol2 | 2nyr | 0.780488 | -6.83 | N(C=O)c1ccccc1C | 10 |
| 4x3u_ligand_1_2.mol2 | 4x3u | 0.780488 | -6.70 | c1cc(c(cc1)C)NC=O | 10 |
| 4x3u_ligand_1_7.mol2 | 4x3u | 0.780488 | -6.70 | c1(ccccc1C)NC=O | 10 |
| 4nwm_ligand_1_5.mol2 | 4nwm | 0.780488 | -6.30 | c1ccc(c(c1)NC=O)C | 10 |
| 2h9t_ligand_1_2.mol2 | 2h9t | 0.780488 | -6.15 | N(C=O)c1ccccc1C | 10 |
| 2nyr_ligand_1_7.mol2 | 2nyr | 0.780488 | -5.90 | c1(ccccc1C)NC=O | 10 |
| 4yv5_ligand_1_2.mol2 | 4yv5 | 0.780488 | -5.75 | c1cc(c(cc1)C)NC=O | 10 |
113 ,
12
