Molecule
ID:3177
General Information
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)
InChIKey
YCRCNZBZUQLULA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(O)nc(n2)N
Isomeric Smiles
c1(N)ccc2nc(N)nc(O)c2c1
Calculated Properties
JChem
Acid pKa
14.053376
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.73590237
LogD (pH = 7.4)
0.7368763
Log P
0.7368889
Molar Refractivity
50.4417
Polarizability
18.925547
Polar Surface Area
98.05
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.0
LOG S
-1.08
Solubility (Water)
1.45e+01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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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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