Molecule

ID:16994

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-2-13-7-8-3-5-9(6-4-8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
XSNKLGMYKSJLHQ-UHFFFAOYSA-N
Canonic Smiles
CCOCc1ccc(cc1)C(=O)O
Isomeric Smiles
c1(ccc(cc1)COCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0630727
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.41438484
LogD (pH = 7.4)
-1.2583699
Log P
1.8634135
Molar Refractivity
49.6299
Polarizability
18.87105
Polar Surface Area
46.53
Rotatable Bonds
4
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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