Molecule

ID:32434

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-11-7-3-6(4-9-5-7)8(10)12-2/h3-5H,1-2H3
InChIKey
JIRJAOSTLIQOCY-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)C(=O)OC
Isomeric Smiles
c1(cncc(c1)C(=O)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.60040194
LogD (pH = 7.4)
0.60136676
Log P
0.6013791
Molar Refractivity
42.3896
Polarizability
16.413137
Polar Surface Area
48.42
Rotatable Bonds
3
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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