Molecule

ID:109493

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-2-13-9-5-3-8(4-6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
ZVVWZNFSMIFGEP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)CC(=O)O
Isomeric Smiles
CCOc1ccc(CC(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.2251244
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.51519376
LogD (pH = 7.4)
-1.2060742
Log P
1.8101308
Molar Refractivity
48.5774
Polarizability
18.886436
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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