Molecule

ID:80489

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,10H,4-6H2
InChIKey
WATIARBIFSKYKC-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc2c1OCCO2
Isomeric Smiles
O1c2c(cccc2OCC1)CO
Calculated Properties
JChem
Acid pKa
14.639463
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7190286
LogD (pH = 7.4)
0.71902853
Log P
0.7190286
Molar Refractivity
43.8313
Polarizability
17.104727
Polar Surface Area
38.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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