Molecule

ID:30851

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c1-2-5-3-6(4-8)9-7-5/h3,8H,2,4H2,1H3
InChIKey
PUWYXPHAQNCKLQ-UHFFFAOYSA-N
Canonic Smiles
CCc1noc(c1)CO
Isomeric Smiles
n1oc(cc1CC)CO
Calculated Properties
JChem
Acid pKa
13.359098
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.32234576
LogD (pH = 7.4)
0.3223481
Log P
0.3223486
Molar Refractivity
33.4118
Polarizability
12.416816
Polar Surface Area
46.26
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
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Molecule Details
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References
Bioactivity
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