Preferred name
SALICIN
Synonyms
P&D ID
PD055296
CAS
138-52-3
Tags
available
Structure
SMILES
OCc1ccccc1OC1OC(CO)C(O)C(O)C1O
InChI
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2
InChIkey
NGFMICBWJRZIBI-UHFFFAOYSA-N
MOL
SALICIN
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
8 3 1 0
19 10 1 0
M END
> <ID>
PD055296
> <Name>
SALICIN
0
0
0
1
Ki Database
2
Mcule
18
ChEMBL CHEMBL315895
PubChem 5145
ACToR 138-52-3
BindingDB 85510
eMolecules 1972509
Mcule MCULE-1320650797
NMRShiftDB 10340
(calculated by RDKit )
Molecular Weight
286.11
Hydrogen Bond Acceptors
7
Hydrogen Bond Donors
5
Rotatable Bonds
4
Ring Count
2
Aromatic Ring Count
1
cLogP
-1.64
TPSA
119.61
Fraction CSP3
0.54
Chiral centers
5.0
Largest ring
6.0
QED
0.45
0
No structural alerts detected
(extracted from source data)
