Molecule

ID:34745

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKey
BJJQJLOZWBZEGA-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CCC(=O)O
Isomeric Smiles
C(=O)(CCc1cc(OC)ccc1)O
Calculated Properties
JChem
Acid pKa
4.310275
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6829592
LogD (pH = 7.4)
-1.0575973
Log P
1.8978915
Molar Refractivity
48.4298
Polarizability
18.887934
Polar Surface Area
46.53
Rotatable Bonds
4
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
References
Bioactivity
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