Molecule
ID:107505
General Information
Molecular Formula
C₄H₆N₂O₂
Molecular Mass
114.10264
Exact Mass
114.04292744
Charge
0
InChI
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
InChIKey
OIVLITBTBDPEFK-UHFFFAOYSA-N
Canonic Smiles
OC1=NC(=NCC1)O
Isomeric Smiles
OC1=NC(=NCC1)O
Calculated Properties
JChem
Acid pKa
6.328009
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.034823474
LogD (pH = 7.4)
-1.0879624
Log P
0.0401972
Molar Refractivity
26.7889
Polarizability
9.84474
Polar Surface Area
65.18
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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
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Bioactivity
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