Molecule

ID:111914

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c1-6(10)8(11)7-4-2-3-5-9-7/h2-6,8,10-11H,1H3
InChIKey
UPLXVFJRSWFSLM-UHFFFAOYSA-N
Canonic Smiles
CC(C(c1ccccn1)O)O
Isomeric Smiles
CC(O)C(O)c1ccccn1
Calculated Properties
JChem
Acid pKa
12.81938
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.034776345
LogD (pH = 7.4)
0.0075536915
Log P
0.0081248125
Molar Refractivity
40.6512
Polarizability
16.193583
Polar Surface Area
53.35
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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