Molecule

ID:87633

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆O
Molecular Mass
164.24414
Exact Mass
164.12011513
Charge
0
InChI
InChI=1S/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
InChIKey
FVEINXLJOJPHLH-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)C(C)(C)C
Isomeric Smiles
OCc1ccc(cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
15.044828
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7509522
LogD (pH = 7.4)
2.7509522
Log P
2.7509522
Molar Refractivity
51.5398
Polarizability
20.096615
Polar Surface Area
20.23
Rotatable Bonds
2
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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