Molecule

ID:21440

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-11-6-3-4-9-7(5-6)8(10)12-2/h3-5H,1-2H3
InChIKey
OJDKENGKKYVJLY-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(c1)C(=O)OC
Isomeric Smiles
c1(cc(ccn1)OC)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.78174603
LogD (pH = 7.4)
0.7871599
Log P
0.7872294
Molar Refractivity
42.0176
Polarizability
16.415627
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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