Molecule
ID:16650
General Information
Molecular Formula
C₃H₆N₄O
Molecular Mass
114.10594
Exact Mass
114.05416083
Charge
0
InChI
InChI=1S/C3H6N4O/c4-3-5-2(1-8)6-7-3/h8H,1H2,(H3,4,5,6,7)
InChIKey
WQWSMVWRGAFPJX-UHFFFAOYSA-N
Canonic Smiles
OCc1n[nH]c(n1)N
Isomeric Smiles
c1(nc([nH]n1)N)CO
Calculated Properties
JChem
Acid pKa
8.29729
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.7552039
LogD (pH = 7.4)
-0.79614395
Log P
-0.74577445
Molar Refractivity
29.4198
Polarizability
9.9743
Polar Surface Area
87.82
Rotatable Bonds
1
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
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Molecule Details
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References
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Bioactivity
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