Molecule

ID:102157

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChIKey
NUVBSKCKDOMJSU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)O
Isomeric Smiles
CCOC(=O)c1ccc(O)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.00
LogD (pH = 5.5)
2.03
Log P
2.03
Rotatable Bonds
3
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.50
Polar Surface Area
46.53
Polarizability
17.19
Molar Refractivity
44.81
LOG S
-1.64
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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