Molecule

ID:110814

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂O₂
Molecular Mass
222.32328
Exact Mass
222.16197994
Charge
0
InChI
InChI=1S/C14H22O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10/h6-8,15-16H,9H2,1-5H3
InChIKey
BOTKTAZUSYVSFF-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1O)C(CC(C)(C)C)(C)C
Isomeric Smiles
CC(C)(C)CC(C)(C)c1ccc(O)c(O)c1
Calculated Properties
JChem
Acid pKa
9.45748
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.387327
LogD (pH = 7.4)
4.383611
Log P
4.387375
Molar Refractivity
66.9114
Polarizability
26.197636
Polar Surface Area
40.46
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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