Common name
N-(4-chlorophenyl)-2,2-dimethylpropanamide
IUPAC name
N-(4-chlorophenyl)-2,2-dimethylpropanamide
SMILES
c1(ccc(cc1)Cl)NC(=O)C(C)(C)C
Common name
N-(4-chlorophenyl)-2,2-dimethylpropanamide
IUPAC name
N-(4-chlorophenyl)-2,2-dimethylpropanamide
SMILES
c1(ccc(cc1)Cl)NC(=O)C(C)(C)C
INCHI
InChI=1S/C11H14ClNO/c1-11(2,3)10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
FORMULA
C11H14ClNO
Common name
N-(4-chlorophenyl)-2,2-dimethylpropanamide
IUPAC name
N-(4-chlorophenyl)-2,2-dimethylpropanamide
Molecular weight
211.688
clogP
2.753
clogS
-3.625
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
Rotatable Bond
2
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3asx_ligand_4_9.mol2 | 3asx | 1 | -6.72 | N(C(=O)CC)(c1ccc(Cl)cc1)C | 13 |
| 3asx_ligand_3_15.mol2 | 3asx | 1 | -6.65 | N(C(=O)CC)c1ccc(Cl)cc1 | 12 |
| 3mlb_ligand_3_124.mol2 | 3mlb | 0.875 | -7.39 | Clc1ccccc1NC(=O)CC | 12 |
| 3mlb_ligand_3_178.mol2 | 3mlb | 0.875 | -7.38 | Clc1ccccc1NC(=O)CC | 12 |
| 2bqw_ligand_2_9.mol2 | 2bqw | 0.863636 | -7.34 | CC(=O)Nc1ccc(cc1)Cl | 11 |
| 3asx_ligand_3_2.mol2 | 3asx | 0.863636 | -6.67 | N(C(=O)C)(c1ccc(Cl)cc1)C | 12 |
| 3asx_ligand_2_3.mol2 | 3asx | 0.863636 | -6.59 | N(C(=O)C)c1ccc(Cl)cc1 | 11 |
| 2i80_ligand_2_3.mol2 | 2i80 | 0.795455 | -8.02 | C(C)(C)C(=O)Nc1ccccc1 | 12 |
| 3chs_ligand_3_1.mol2 | 3chs | 0.795455 | -7.68 | C(C(=O)Nc1ccccc1)C | 11 |
| 3chr_ligand_3_15.mol2 | 3chr | 0.795455 | -7.62 | CCC(=O)Nc1ccccc1 | 11 |
100 ,
11
