Molecule

ID:38177

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO
Molecular Mass
175.22702
Exact Mass
175.09971404
Charge
0
InChI
InChI=1S/C11H13NO/c1-7-8(2)12-11-4-3-9(6-13)5-10(7)11/h3-5,12-13H,6H2,1-2H3
InChIKey
HBGHELSLEZLWLG-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)c(C)c([nH]2)C
Isomeric Smiles
c1(ccc2c(c1)c(c([nH]2)C)C)CO
Calculated Properties
JChem
Acid pKa
14.921085
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.0176408
LogD (pH = 7.4)
2.0176408
Log P
2.0176408
Molar Refractivity
54.1513
Polarizability
21.561546
Polar Surface Area
36.02
Rotatable Bonds
1
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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