Molecule

ID:82014

General Information
Structure
Molecular Formula
C₁₁H₁₄O₃
Molecular Mass
194.22706
Exact Mass
194.09429431
Charge
0
InChI
InChI=1S/C11H14O3/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-5,7,9,12H,2,6H2,1H3,(H,13,14)
InChIKey
APDIHWXZDGCAGL-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Cc1cccc(c1)O
Isomeric Smiles
O=C(C(Cc1cc(ccc1)O)CC)O
Calculated Properties
JChem
Acid pKa
4.3668127
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.577224
LogD (pH = 7.4)
-0.17749959
Log P
2.7395525
Molar Refractivity
53.123
Polarizability
20.654358
Polar Surface Area
57.53
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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