Molecule

ID:115111

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₆O
Molecular Mass
216.19942
Exact Mass
216.07595891
Charge
0
InChI
InChI=1S/C9H8N6O/c1-5-2-7(16)14-9(13-5)15-8(11)6(3-10)4-12-15/h2,4H,11H2,1H3,(H,13,14,16)
InChIKey
MZVUEGXODZWHEF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnn(c1N)c1nc(C)cc(=O)[nH]1
Isomeric Smiles
n1(c2[nH]c(=O)cc(n2)C)c(c(cn1)C#N)N
Calculated Properties
JChem
Acid pKa
10.222089
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8391565
LogD (pH = 7.4)
-0.83961546
Log P
-0.839035
Molar Refractivity
68.6855
Polarizability
20.364132
Polar Surface Area
109.09
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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