Molecule

ID:17835

General Information
Structure
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-3-10(11(12)13)14-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)
InChIKey
NDJKTFBUSVQYJD-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Oc1ccc(cc1)C
Isomeric Smiles
C(=O)(C(Oc1ccc(cc1)C)CC)O
Calculated Properties
JChem
Acid pKa
4.0017924
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3905048
LogD (pH = 7.4)
-0.25977516
Log P
2.8982658
Molar Refractivity
52.6649
Polarizability
20.650446
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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