Molecule

ID:57399

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c9-12-7-8(13)11-6-4-2-1-3-5(6)10-7/h1-4H,9H2,(H,10,12)(H,11,13)
InChIKey
OLKUCGPQWNWDBW-UHFFFAOYSA-N
Canonic Smiles
NNc1nc2ccccc2nc1O
Isomeric Smiles
c1ccc2c(c1)nc(c(n2)O)NN
Calculated Properties
JChem
Acid pKa
11.400795
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.4964813
LogD (pH = 7.4)
1.5749311
Log P
1.5760707
Molar Refractivity
49.765
Polarizability
19.219193
Polar Surface Area
84.06
Rotatable Bonds
1
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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