Molecule

ID:76754

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₈O
Molecular Mass
182.14344
Exact Mass
182.06645685
Charge
0
InChI
InChI=1S/C4H6N8O/c5-9-1-2(10-6)8-4-3(7-1)11-13-12-4/h5-6H2,(H,7,9,11)(H,8,10,12)
InChIKey
MBFGKQUIQMEAOX-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2nonc2nc1NN
Isomeric Smiles
n1c(c(nc2nonc12)NN)NN
Calculated Properties
JChem
Acid pKa
16.853952
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.49283758
LogD (pH = 7.4)
-0.49028248
Log P
-0.48986697
Molar Refractivity
51.007
Polarizability
15.237885
Polar Surface Area
140.8
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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