Molecule

ID:68656

General Information
Structure
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6H,3-4H2,1-2H3
InChIKey
IHMQOBPGHZFGLC-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(=O)CCc2cc1OC
Isomeric Smiles
C1(=O)CCc2cc(c(cc12)OC)OC
Calculated Properties
JChem
Acid pKa
16.26813
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5212135
LogD (pH = 7.4)
1.5212134
Log P
1.5212135
Molar Refractivity
52.6521
Polarizability
20.215563
Polar Surface Area
35.53
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
No Data Available
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Molecule Details
References
Bioactivity
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