Molecule

ID:85832

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₂
Molecular Mass
178.22766
Exact Mass
178.09937969
Charge
0
InChI
InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3
InChIKey
RADIRXJQODWKGQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1O)/C=C/C
Isomeric Smiles
Oc1cc(ccc1OCC)/C=C/C
Calculated Properties
JChem
Acid pKa
9.843463
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9921346
LogD (pH = 7.4)
2.9906032
Log P
2.9921544
Molar Refractivity
54.6105
Polarizability
20.653252
Polar Surface Area
29.46
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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