Molecule

ID:86216

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂O₃
Molecular Mass
238.32268
Exact Mass
238.15689456
Charge
0
InChI
InChI=1S/C14H22O3/c1-13(2,3)8-7-9(14(4,5)6)11(16)12(17)10(8)15/h7,15-17H,1-6H3
InChIKey
NRVDOWRFIAEMPS-UHFFFAOYSA-N
Canonic Smiles
Oc1c(O)c(O)c(cc1C(C)(C)C)C(C)(C)C
Isomeric Smiles
Oc1c(c(cc(c1O)C(C)(C)C)C(C)(C)C)O
Calculated Properties
JChem
Acid pKa
9.197149
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.152576
LogD (pH = 7.4)
4.145836
Log P
4.1526623
Molar Refractivity
69.3325
Polarizability
26.716486
Polar Surface Area
60.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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