Molecule

ID:89559

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-9-6-4-7-3-2-5(6)8/h2-4H,1H3,(H,7,8)
InChIKey
XKECCYGTTKNLOC-UHFFFAOYSA-N
Canonic Smiles
COc1cnccc1O
Isomeric Smiles
Oc1ccncc1OC
Calculated Properties
JChem
Acid pKa
11.239077
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2923301
LogD (pH = 7.4)
0.2942418
Log P
0.2943368
Molar Refractivity
32.3452
Polarizability
12.571055
Polar Surface Area
42.35
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
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Molecule Details
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References
Bioactivity
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