Molecule

ID:33535

General Information
Structure
Molecular Formula
C₈H₁₀N₆O
Molecular Mass
206.2046
Exact Mass
206.09160897
Charge
0
InChI
InChI=1S/C8H10N6O/c1-4-3-5(2)14-8(10-4)11-6(13-14)7(15)12-9/h3H,9H2,1-2H3,(H,12,15)
InChIKey
RIGYXGFWIOEAAM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc2n1nc(n2)C(=O)NN
Isomeric Smiles
c12nc(nn1c(cc(n2)C)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.427903
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.059994977
LogD (pH = 7.4)
0.060344588
Log P
0.060352817
Molar Refractivity
66.5695
Polarizability
19.41567
Polar Surface Area
98.2
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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