Common name
5,6-dichloro-2-(trifluoromethyl)benzimidazole-1-carboxylic acid
IUPAC name
5,6-dichloro-2-(trifluoromethyl)benzimidazole-1-carboxylic acid
SMILES
O=C(O)N1C(=Nc2c1cc(c(c2)Cl)Cl)C(F)(F)F
Common name
5,6-dichloro-2-(trifluoromethyl)benzimidazole-1-carboxylic acid
IUPAC name
5,6-dichloro-2-(trifluoromethyl)benzimidazole-1-carboxylic acid
SMILES
O=C(O)N1C(=Nc2c1cc(c(c2)Cl)Cl)C(F)(F)F
INCHI
InChI=1S/C9H3Cl2F3N2O2/c10-3-1-5-6(2-4(3)11)16(8(17)18)7(15-5)9(12,13)14/h1-2H,(H,17,18)/p+1
FORMULA
C9H3Cl2F3N2O2
Common name
5,6-dichloro-2-(trifluoromethyl)benzimidazole-1-carboxylic acid
IUPAC name
5,6-dichloro-2-(trifluoromethyl)benzimidazole-1-carboxylic acid
Molecular weight
299.034
clogP
2.663
clogS
-3.265
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
55.12
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02329 | fenazaflor |
|
Insecticide | Insecticide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mpf_ligand_frag_0.mol2 | 3mpf | 0.62766 | -5.71 | c1(cc2c(cc1)n(c(=O)[nH]2)C)Cl | 12 |
| 3mpe_ligand_frag_0.mol2 | 3mpe | 0.62766 | -5.65 | c1(cc2c(cc1)n(c(=O)[nH]2)C)Cl | 12 |
| 3mpf_ligand_2_0.mol2 | 3mpf | 0.551724 | -6.18 | [C@@H]1(CC[N@@H+](CC1)C)n1c2cc(ccc2n(c1=O)C)Cl | 19 |
| 3mpe_ligand_2_0.mol2 | 3mpe | 0.551724 | -6.15 | [C@@H]1(CC[N@@H+](CC1)C)n1c2cc(ccc2n(c1=O)C)Cl | 19 |
| 3mpe_ligand_3_0.mol2 | 3mpe | 0.547009 | -6.36 | [C@@H]1(CC[N@@H+](CC1)CC)n1c2cc(ccc2n(c1=O)C)Cl | 20 |
| 3mpf_ligand_3_0.mol2 | 3mpf | 0.547009 | -6.30 | CC[N@H+]1CC[C@@H](CC1)n1c2cc(ccc2n(c1=O)C)Cl | 20 |
| 3mpf_ligand_1_0.mol2 | 3mpf | 0.543103 | -6.12 | C1(CC[NH2+]CC1)n1c2cc(ccc2n(c1=O)C)Cl | 18 |
| 3mpe_ligand_1_0.mol2 | 3mpe | 0.543103 | -6.09 | C1(CC[NH2+]CC1)n1c2cc(ccc2n(c1=O)C)Cl | 18 |
100 ,
11
