Molecule

ID:41258

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3
InChIKey
QLWKTGDEPLRFAT-UHFFFAOYSA-N
Canonic Smiles
OCCc1c[nH]c2c1cc(OC)cc2
Isomeric Smiles
[nH]1cc(c2c1ccc(c2)OC)CCO
Calculated Properties
JChem
Acid pKa
15.831954
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.435648
LogD (pH = 7.4)
1.435648
Log P
1.435648
Molar Refractivity
55.1786
Polarizability
22.281876
Polar Surface Area
45.25
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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