Molecule

ID:91981

General Information
Structure
Molecular Formula
C₁₁H₁₆O₂
Molecular Mass
180.24354
Exact Mass
180.11502975
Charge
0
InChI
InChI=1S/C11H16O2/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKey
NGRZOWQXYGMVQS-UHFFFAOYSA-N
Canonic Smiles
OCC(COCc1ccccc1)C
Isomeric Smiles
O(Cc1ccccc1)CC(C)CO
Calculated Properties
JChem
Acid pKa
15.407679
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6982038
LogD (pH = 7.4)
1.6982038
Log P
1.6982038
Molar Refractivity
53.1992
Polarizability
20.84424
Polar Surface Area
29.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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