Molecule

ID:125427

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3
InChIKey
KKOWAYISKWGDBG-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(c(c1C)O)C
Isomeric Smiles
Oc1c(c(cnc1C)CO)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.29
LogD (pH = 5.5)
-0.43
Log P
0.33
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.27
Polar Surface Area
53.35
Polarizability
16.22
Molar Refractivity
42.33
LOG S
0.19
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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