Molecule

ID:44775

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄O₃
Molecular Mass
170.20566
Exact Mass
170.09429431
Charge
0
InChI
InChI=1S/C9H14O3/c1-9(2,6-10)8(11)7-4-3-5-12-7/h3-5,8,10-11H,6H2,1-2H3
InChIKey
JIUBMXRFHNWVNQ-UHFFFAOYSA-N
Canonic Smiles
OCC(C(c1ccco1)O)(C)C
Isomeric Smiles
c1(C(C(CO)(C)C)O)occc1
Calculated Properties
JChem
Acid pKa
12.976927
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6674426
LogD (pH = 7.4)
0.6674415
Log P
0.6674426
Molar Refractivity
44.852
Polarizability
17.656002
Polar Surface Area
53.6
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
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References
Bioactivity
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