Molecule

ID:65520

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c10-5-6-1-2-9-8-7(6)11-3-4-12-8/h1-2,10H,3-5H2
InChIKey
OSGBHXFASGUEFJ-UHFFFAOYSA-N
Canonic Smiles
OCc1ccnc2c1OCCO2
Isomeric Smiles
c1cnc2c(c1CO)OCCO2
Calculated Properties
JChem
Acid pKa
14.413685
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.09529204
LogD (pH = 7.4)
0.09580706
Log P
0.09581368
Molar Refractivity
41.9879
Polarizability
16.249678
Polar Surface Area
51.58
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
No Data Available
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Molecule Details
References
Bioactivity
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