Common name
4-chloro-N-(cyanomethyl)benzamide
IUPAC name
4-chloro-N-(cyanomethyl)benzamide
SMILES
N(C(=O)c1ccc(cc1)Cl)CC#N
Common name
4-chloro-N-(cyanomethyl)benzamide
IUPAC name
4-chloro-N-(cyanomethyl)benzamide
SMILES
N(C(=O)c1ccc(cc1)Cl)CC#N
INCHI
InChI=1S/C9H7ClN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,6H2,(H,12,13)
FORMULA
C9H7ClN2O
Common name
4-chloro-N-(cyanomethyl)benzamide
IUPAC name
4-chloro-N-(cyanomethyl)benzamide
Molecular weight
194.618
clogP
1.877
clogS
-2.903
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
52.89
Number of Rings
1
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mq1_ligand_3_26.mol2 | 4mq1 | 0.865385 | -7.33 | CCNC(=O)c1ccc(cc1)Cl | 12 |
| 2vd4_ligand_3_1.mol2 | 2vd4 | 0.865385 | -6.17 | Clc1ccc(cc1)C(=O)NCC | 12 |
| 4mq1_ligand_2_13.mol2 | 4mq1 | 0.788462 | -7.12 | C(=O)(NC)c1ccc(cc1)Cl | 11 |
| 4zjw_ligand_1_2.mol2 | 4zjw | 0.788462 | -7.00 | C(=O)(NC)c1ccc(cc1)Cl | 11 |
| 2vd4_ligand_2_0.mol2 | 2vd4 | 0.788462 | -6.15 | Clc1ccc(cc1)C(=O)NC | 11 |
| 2vd4_ligand_4_6.mol2 | 2vd4 | 0.775862 | -6.09 | CCCNC(=O)c1ccc(Cl)cc1 | 13 |
| 3itz_ligand_2_7.mol2 | 3itz | 0.762712 | -8.17 | c1c(ccc(Cl)c1)C(=O)NC1CC1 | 13 |
| 4li7_ligand_3_5.mol2 | 4li7 | 0.738462 | -7.65 | CCNC(=O)c1ccc(c(c1)C#N)Cl | 14 |
| 4j3l_ligand_3_0.mol2 | 4j3l | 0.736842 | -6.92 | c1(cccc(Cl)c1)C(=O)NCC | 12 |
| 4j22_ligand_3_6.mol2 | 4j22 | 0.736842 | -6.87 | C(C)NC(=O)c1cccc(c1)Cl | 12 |
124 ,
13
