Molecule

ID:91195

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)7-5(2)9-4/h8H,3H2,1-2H3
InChIKey
YURZVIJMKNBRIC-UHFFFAOYSA-N
Canonic Smiles
OCc1nc(oc1C)C
Isomeric Smiles
n1c(oc(c1CO)C)C
Calculated Properties
JChem
Acid pKa
13.8003025
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.44813466
LogD (pH = 7.4)
-0.44811505
Log P
-0.44811463
Molar Refractivity
32.6515
Polarizability
12.345155
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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