Common name
isopropyl hydrogen carbonate
IUPAC name
isopropyl hydrogen carbonate
SMILES
O=C(O)OC(C)C
Common name
isopropyl hydrogen carbonate
IUPAC name
isopropyl hydrogen carbonate
SMILES
O=C(O)OC(C)C
INCHI
1S/C4H8O3/c1-3(2)7-4(5)6/h3H,1-2H3,(H,5,6)
FORMULA
C4H8O3
Common name
isopropyl hydrogen carbonate
IUPAC name
isopropyl hydrogen carbonate
Molecular weight
104.105
clogP
-0.346
clogS
0.255
Frequency
0.0007
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03099 | dinobuton |
|
Fungicide | Fungicide |
| FDBD03101 | dinopenton |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_2_54.mol2 | 1p6d | 0.769231 | -5.93 | C(OC=O)(C)C | 6 |
| 1p6e_ligand_2_36.mol2 | 1p6e | 0.769231 | -5.90 | CC(C)OC=O | 6 |
| 5d1r_ligand_frag_10.mol2 | 5d1r | 0.769231 | -5.47 | C(=O)OC(C)C | 6 |
| 4ntj_ligand_frag_1.mol2 | 4ntj | 0.692308 | -5.64 | O=COCC | 5 |
| 1p6d_ligand_1_5.mol2 | 1p6d | 0.692308 | -5.60 | C(OC=O)C | 5 |
| 1p6e_ligand_1_4.mol2 | 1p6e | 0.692308 | -5.59 | CCOC=O | 5 |
| 1p6d_ligand_1_4.mol2 | 1p6d | 0.692308 | -5.51 | C(OC=O)C | 5 |
| 2nqg_ligand_frag_0.mol2 | 2nqg | 0.692308 | -5.46 | CCOC=O | 5 |
| 2nqi_ligand_frag_0.mol2 | 2nqi | 0.692308 | -5.46 | CCOC=O | 5 |
101 ,
11
