Molecule

ID:122604

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-3-8(2)14-10-6-4-5-9(7-10)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
InChIKey
IAQNJTPPIHLAJV-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1cccc(c1)C(=O)O)C
Isomeric Smiles
C(=O)(c1cc(OC(CC)C)ccc1)O
Calculated Properties
JChem
Acid pKa
3.8377259
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1032952
LogD (pH = 7.4)
-0.47558728
Log P
2.7690628
Molar Refractivity
53.4688
Polarizability
20.697947
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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