Molecule

ID:89239

General Information
Structure
Molecular Formula
C₁₁H₉N₇
Molecular Mass
239.23606
Exact Mass
239.09194332
Charge
0
InChI
InChI=1S/C11H9N7/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(16-17-12)18(8)2/h3-5H,1-2H3
InChIKey
BHRZXQKNDINQJI-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1nc2c(n1C)ccc1c2nc(C)cn1
Isomeric Smiles
Cn1c(N=[N+]=[N-])nc2c1ccc1ncc(C)nc21
Calculated Properties
JChem
Acid pKa
4.1951694
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.9309566
LogD (pH = 7.4)
1.9309567
Log P
2.0450025
Molar Refractivity
65.61
Polarizability
26.152336
Polar Surface Area
73.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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