Molecule

ID:83879

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
InChIKey
DFYRUELUNQRZTB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)C(=O)C
Isomeric Smiles
O=C(c1cc(c(cc1)O)OC)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.02
LogD (pH = 5.5)
1.07
Log P
1.07
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.27
Polar Surface Area
46.53
Polarizability
16.92
Molar Refractivity
44.90
LOG S
-1.38
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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