Molecule

ID:53681

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)5(2)9-7-4/h8H,3H2,1-2H3
InChIKey
JISPGFYJPXGNBY-UHFFFAOYSA-N
Canonic Smiles
OCc1c(C)noc1C
Isomeric Smiles
C(O)c1c(noc1C)C
Calculated Properties
JChem
Acid pKa
13.930078
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.09866253
LogD (pH = 7.4)
-0.098627634
Log P
-0.09862706
Molar Refractivity
34.0571
Polarizability
12.343524
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
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Molecule Details
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References
Bioactivity
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