Molecule

ID:6694

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-7-5-8(6-10(11)12)3-4-9(7)13-2/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
GYBWDAKGSPTODN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C)CC(=O)O
Isomeric Smiles
c1(ccc(cc1C)CC(=O)O)OC
Calculated Properties
JChem
Acid pKa
4.28251
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7258125
LogD (pH = 7.4)
-1.0089139
Log P
1.9667442
Molar Refractivity
48.87
Polarizability
18.812199
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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