Molecule

ID:45065

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-10-7-6(5-9)3-2-4-8-7/h2-4,9H,5H2,1H3
InChIKey
OFWONXXWLCHTSR-UHFFFAOYSA-N
Canonic Smiles
COc1ncccc1CO
Isomeric Smiles
c1(c(CO)cccn1)OC
Calculated Properties
JChem
Acid pKa
14.364205
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42446256
LogD (pH = 7.4)
0.42500293
Log P
0.42500988
Molar Refractivity
37.4937
Polarizability
14.416635
Polar Surface Area
42.35
Rotatable Bonds
2
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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