Molecule

ID:58877

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5,10H,3-4,6H2
InChIKey
JADSGOFBFPTCHG-UHFFFAOYSA-N
Canonic Smiles
OCCc1ccc2c(c1)OCO2
Isomeric Smiles
c12c(OCO1)ccc(c2)CCO
Calculated Properties
JChem
Acid pKa
15.879254
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1177907
LogD (pH = 7.4)
1.1177907
Log P
1.1177907
Molar Refractivity
43.3958
Polarizability
17.03071
Polar Surface Area
38.69
Rotatable Bonds
2
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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