Molecule

ID:79792

General Information
Structure
Molecular Formula
C₁₁H₁₁N₇
Molecular Mass
241.25194
Exact Mass
241.10759339
Charge
0
InChI
InChI=1S/C11H11N7/c12-9-7-8(6-4-2-1-3-5-6)14-11(16-13)15-10(7)18-17-9/h1-5H,13H2,(H4,12,14,15,16,17,18)
InChIKey
QAOKINBTRVGREN-UHFFFAOYSA-N
Canonic Smiles
NNc1nc(c2ccccc2)c2c(n1)[nH]nc2N
Isomeric Smiles
n1c(nc(c2c1[nH]nc2N)c1ccccc1)NN
Calculated Properties
JChem
Acid pKa
12.686349
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.24879067
LogD (pH = 7.4)
1.4663264
Log P
1.6092952
Molar Refractivity
72.1208
Polarizability
26.840887
Polar Surface Area
118.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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