Molecule

ID:124027

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₇
Molecular Mass
241.25194
Exact Mass
241.10759339
Charge
0
InChI
InChI=1S/C11H11N7/c12-9-3-1-2-8(4-9)11-15-10(16-17-11)5-18-7-13-6-14-18/h1-4,6-7H,5,12H2,(H,15,16,17)
InChIKey
UCDMHZRQIUVJLA-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1[nH]nc(n1)Cn1cncn1
Isomeric Smiles
n1c(n[nH]c1c1cc(N)ccc1)Cn1ncnc1
Calculated Properties
JChem
Acid pKa
11.049175
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.68815374
LogD (pH = 7.4)
0.6911318
Log P
0.6912657
Molar Refractivity
90.9223
Polarizability
24.950027
Polar Surface Area
98.3
Rotatable Bonds
3
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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