Molecule

ID:44772

General Information
Structure
Molecular Formula
C₇H₉NO
Molecular Mass
123.15246
Exact Mass
123.06841391
Charge
0
InChI
InChI=1S/C7H9NO/c1-6-2-3-7(5-9)4-8-6/h2-4,9H,5H2,1H3
InChIKey
DJCJOWDAAZEMCI-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1)C
Isomeric Smiles
n1cc(ccc1C)CO
Calculated Properties
JChem
Acid pKa
14.752625
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.12891452
LogD (pH = 7.4)
0.11527199
Log P
0.11959379
Molar Refractivity
35.3085
Polarizability
13.6466465
Polar Surface Area
33.12
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
No Data Available
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Molecule Details
References
Bioactivity
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