Molecule

ID:67388

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₂O₂
Molecular Mass
114.10264
Exact Mass
114.04292744
Charge
0
InChI
InChI=1S/C4H6N2O2/c1-7-4-2-3(5)6-8-4/h2H,1H3,(H2,5,6)
InChIKey
PVDLBNRYTGXVPC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(no1)N
Isomeric Smiles
o1nc(cc1OC)N
Calculated Properties
JChem
Acid pKa
16.753918
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.03487064
LogD (pH = 7.4)
0.03494163
Log P
0.034942534
Molar Refractivity
28.2304
Polarizability
10.077763
Polar Surface Area
61.28
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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