Molecule

ID:40101

General Information
Structure
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c1-3-6-14-11-7-9(8-12)4-5-10(11)13-2/h1,4-5,7,12H,6,8H2,2H3
InChIKey
QKVSCPSJMJSZQL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OCC#C)CO
Isomeric Smiles
C(#C)COc1c(ccc(c1)CO)OC
Calculated Properties
JChem
Acid pKa
14.945184
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1186366
LogD (pH = 7.4)
1.1186366
Log P
1.1186366
Molar Refractivity
53.3805
Polarizability
20.407782
Polar Surface Area
38.69
Rotatable Bonds
4
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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