Common name
(1Z)-N-[(1S)-2,2,2-trichloro-1-hydroxyethyl]methanimidic acid
IUPAC name
(1Z)-N-[(1S)-2,2,2-trichloro-1-hydroxyethyl]methanimidic acid
SMILES
C(Cl)(Cl)(Cl)[C@H](O)NC=O
Common name
(1Z)-N-[(1S)-2,2,2-trichloro-1-hydroxyethyl]methanimidic acid
IUPAC name
(1Z)-N-[(1S)-2,2,2-trichloro-1-hydroxyethyl]methanimidic acid
SMILES
C(Cl)(Cl)(Cl)[C@H](O)NC=O
INCHI
InChI=1S/C3H4Cl3NO2/c4-3(5,6)2(9)7-1-8/h1-2,9H,(H,7,8)/t2-/m0/s1
FORMULA
C3H4Cl3NO2
Common name
(1Z)-N-[(1S)-2,2,2-trichloro-1-hydroxyethyl]methanimidic acid
IUPAC name
(1Z)-N-[(1S)-2,2,2-trichloro-1-hydroxyethyl]methanimidic acid
Molecular weight
192.428
clogP
1.457
clogS
-0.772
Frequency
0.0007
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
52.82
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02773 | dichloralurea |
|
Herbicide | Herbicide |
| FDBD02956 | trichlamide |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1w6h_ligand_1_12.mol2 | 1w6h | 0.454545 | -5.57 | C(C)/N=C\O | 5 |
| 1w6h_ligand_2_49.mol2 | 1w6h | 0.454545 | -5.57 | CC/N=C\O | 5 |
| 2nmy_ligand_2_13.mol2 | 2nmy | 0.454545 | -5.50 | C(/N=C\O)C | 5 |
| 2zu4_ligand_2_92.mol2 | 2zu4 | 0.454545 | -5.49 | CC/N=C\O | 5 |
| 1rm8_ligand_2_63.mol2 | 1rm8 | 0.454545 | -5.45 | C(=N\CC)\O | 5 |
| 1kzk_ligand_2_9.mol2 | 1kzk | 0.454545 | -5.41 | C(=N\CC)\O | 5 |
| 3hd3_ligand_2_34.mol2 | 3hd3 | 0.454545 | -5.39 | N(=C\O)\CC | 5 |
137 ,
14
