Molecule

ID:87968

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-4-6(3-8)7-5(2)9-4/h3H,1-2H3
InChIKey
MLYKOGIEABSYKL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nc(oc1C)C
Isomeric Smiles
n1c(C)oc(c1C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6248063
LogD (pH = 7.4)
0.62480867
Log P
0.6248087
Molar Refractivity
32.5566
Polarizability
11.803496
Polar Surface Area
43.1
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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