Common name
N-(3-chloro-2,6-dimethylphenyl)formamide
IUPAC name
N-(3-chloro-2,6-dimethylphenyl)formamide
SMILES
N(C=O)c1c(C)ccc(c1C)Cl
Common name
N-(3-chloro-2,6-dimethylphenyl)formamide
IUPAC name
N-(3-chloro-2,6-dimethylphenyl)formamide
SMILES
N(C=O)c1c(C)ccc(c1C)Cl
INCHI
InChI=1S/C9H10ClNO/c1-6-3-4-8(10)7(2)9(6)11-5-12/h3-5H,1-2H3,(H,11,12)
FORMULA
C9H10ClNO
Common name
N-(3-chloro-2,6-dimethylphenyl)formamide
IUPAC name
N-(3-chloro-2,6-dimethylphenyl)formamide
Molecular weight
183.635
clogP
2.765
clogS
-3.485
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
Rotatable Bond
1
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1inc_ligand_1_0.mol2 | 1inc | 0.785714 | -6.43 | N(C=O)c1c(C=O)c(Cl)ccc1 | 12 |
| 4i9h_ligand_1_0.mol2 | 4i9h | 0.723404 | -6.55 | N(C=O)c1cccc(c1)Cl | 10 |
| 4x5p_ligand_1_3.mol2 | 4x5p | 0.723404 | -6.05 | C(=O)Nc1cc(Cl)ccc1 | 10 |
| 4dhq_ligand_1_4.mol2 | 4dhq | 0.723404 | -5.80 | c1(cc(Cl)ccc1)NC=O | 10 |
| 2viv_ligand_1_1.mol2 | 2viv | 0.723404 | -5.74 | c1cc(Cl)cc(c1)NC=O | 10 |
| 2viw_ligand_1_2.mol2 | 2viw | 0.723404 | -5.72 | c1cc(Cl)cc(c1)NC=O | 10 |
| 4fsl_ligand_2_4.mol2 | 4fsl | 0.711864 | -7.75 | Cc1cc(c(NC(=O)C)c(c1)Cl)C | 13 |
| 1inc_ligand_2_0.mol2 | 1inc | 0.709677 | -6.63 | CC(=O)Nc1c(C=O)c(Cl)ccc1 | 13 |
| 4fsl_ligand_1_2.mol2 | 4fsl | 0.701754 | -7.47 | C(=O)(Nc1c(cccc1C)Cl)C | 12 |
| 1w83_ligand_2_2.mol2 | 1w83 | 0.698113 | -7.47 | Cc1c(Cl)ccc(c1)NC=O | 11 |
122 ,
13
