Molecule

ID:111738

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆O
Molecular Mass
164.24414
Exact Mass
164.12011513
Charge
0
InChI
InChI=1S/C11H16O/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
InChIKey
XXCPOPNECJIJIH-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccccc1)(CC)O
Isomeric Smiles
CCC(O)(CC)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.100187
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9480925
LogD (pH = 7.4)
2.9480925
Log P
2.9480925
Molar Refractivity
50.9789
Polarizability
20.178806
Polar Surface Area
20.23
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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