Molecule

ID:65510

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c11-6-7-4-8-2-1-3-12-9(8)10-5-7/h4-5,11H,1-3,6H2
InChIKey
XBVQYXNQVLAKRM-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc2c(c1)CCCO2
Isomeric Smiles
c1(cnc2c(c1)CCCO2)CO
Calculated Properties
JChem
Acid pKa
14.75373
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.90821856
LogD (pH = 7.4)
0.9094513
Log P
0.90946704
Molar Refractivity
45.4043
Polarizability
17.292566
Polar Surface Area
42.35
Rotatable Bonds
1
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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