Molecule

ID:79547

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-3-4-9-10(13)6-5-8(7(2)12)11(9)14/h5-6,13-14H,3-4H2,1-2H3
InChIKey
QGGRBWUQXAFYEC-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(O)ccc(c1O)C(=O)C
Isomeric Smiles
O=C(c1c(c(c(cc1)O)CCC)O)C
Calculated Properties
JChem
Acid pKa
8.232115
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9755225
LogD (pH = 7.4)
2.9169934
Log P
2.9763215
Molar Refractivity
54.6658
Polarizability
20.725307
Polar Surface Area
57.53
Rotatable Bonds
3
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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