Molecule

ID:21711

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-2-8-3-5-9(6-4-8)13-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
WVELHLIHMYYZAT-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)OCC(=O)O
Isomeric Smiles
C(=O)(COc1ccc(cc1)CC)O
Calculated Properties
JChem
Acid pKa
3.952352
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.69626963
LogD (pH = 7.4)
-0.93421084
Log P
2.2515478
Molar Refractivity
48.248
Polarizability
18.81332
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
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References
Bioactivity
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