Common name
benzyl acetate
IUPAC name
benzyl acetate
SMILES
c1(ccccc1)COC(=O)C
Common name
benzyl acetate
IUPAC name
benzyl acetate
SMILES
c1(ccccc1)COC(=O)C
INCHI
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
FORMULA
C9H10O2
Common name
benzyl acetate
IUPAC name
benzyl acetate
Molecular weight
150.175
clogP
2.027
clogS
-2.103
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02303 | valerate |
|
Insecticide | Insecticide |
| FDBD03249 | fenitropan |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2hob_ligand_2_133.mol2 | 2hob | 1 | -6.10 | C(OC(=O)C)c1ccccc1 | 11 |
| 2q6f_ligand_2_117.mol2 | 2q6f | 1 | -6.00 | c1(ccccc1)COC(=O)C | 11 |
| 3dei_ligand_1_2.mol2 | 3dei | 1 | -5.66 | c1(ccccc1)COC(=O)C | 11 |
| 4l0i_ligand_1_0.mol2 | 4l0i | 0.878788 | -6.89 | c1(ccccc1)C(=O)OCC | 11 |
| 2bkt_ligand_4_172.mol2 | 2bkt | 0.862069 | -7.41 | c1c(cccc1)COCC | 10 |
| 2bks_ligand_4_371.mol2 | 2bks | 0.862069 | -7.09 | CCOCc1ccccc1 | 10 |
| 1dzm_ligand_1_0.mol2 | 1dzm | 0.862069 | -6.70 | C(OC=O)c1ccccc1 | 10 |
| 4eh5_ligand_1_0.mol2 | 4eh5 | 0.862069 | -6.49 | c1ccccc1COC=O | 10 |
164 ,
17
