Molecule

ID:57577

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₂
Molecular Mass
127.14116
Exact Mass
127.06332853
Charge
0
InChI
InChI=1S/C6H9NO2/c1-4-6(3-8)9-5(2)7-4/h8H,3H2,1-2H3
InChIKey
BFWHIILNKOBBPE-UHFFFAOYSA-N
Canonic Smiles
OCc1oc(nc1C)C
Isomeric Smiles
c1(nc(c(o1)CO)C)C
Calculated Properties
JChem
Acid pKa
13.581783
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6777852
LogD (pH = 7.4)
-0.67777693
Log P
-0.6777765
Molar Refractivity
32.493
Polarizability
12.344576
Polar Surface Area
46.26
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
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References
Bioactivity
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