Molecule

ID:80644

General Information
Structure
Molecular Formula
C₁₂H₁₂O₂
Molecular Mass
188.22248
Exact Mass
188.08372962
Charge
0
InChI
InChI=1S/C12H12O2/c1-9-11(8-13)7-12(14-9)10-5-3-2-4-6-10/h2-7,13H,8H2,1H3
InChIKey
YDHRCRWVQWYBKB-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(oc1C)c1ccccc1
Isomeric Smiles
o1c(cc(c1C)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.450034
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1129293
LogD (pH = 7.4)
2.1129293
Log P
2.1129293
Molar Refractivity
55.5507
Polarizability
22.393248
Polar Surface Area
33.37
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
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Molecule Details
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References
Bioactivity
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