Molecule

ID:77925

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄
Molecular Mass
198.2239
Exact Mass
198.09054634
Charge
0
InChI
InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)
InChIKey
ARZWATDYIYAUTA-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(n1C)ccc1c2cccn1
Isomeric Smiles
n1c2c(ccc1)c1c(cc2)n(c(n1)N)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.45
LogD (pH = 5.5)
0.63
Log P
1.50
Rotatable Bonds
0
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.43
Polar Surface Area
56.73
Polarizability
21.26
Molar Refractivity
57.96
LOG S
-2.32
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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