Molecule

ID:92111

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₆
Molecular Mass
224.22142
Exact Mass
224.08104429
Charge
0
InChI
InChI=1S/C11H8N6/c1-17-9-5-4-8-7(3-2-6-13-8)10(9)14-11(17)15-16-12/h2-6H,1H3
InChIKey
DYMXFVKLXKRJTM-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1nc2c(n1C)ccc1c2cccn1
Isomeric Smiles
N(=[N+]=[N-])c1n(c2c(c3cccnc3cc2)n1)C
Calculated Properties
JChem
Acid pKa
4.2144403
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.6365957
LogD (pH = 7.4)
2.6314783
Log P
2.676148
Molar Refractivity
63.5474
Polarizability
25.284067
Polar Surface Area
60.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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