Molecule

ID:117094

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c1-10-7-3-2-4-8-6(7)5-9/h2-5H,1H3
InChIKey
GHKILJGWQPBQGL-UHFFFAOYSA-N
Canonic Smiles
COc1cccnc1C=O
Isomeric Smiles
c1(ncccc1OC)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.98041606
LogD (pH = 7.4)
0.9848902
Log P
0.98494756
Molar Refractivity
36.5631
Polarizability
13.8657055
Polar Surface Area
39.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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