Molecule

ID:41830

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅
Molecular Mass
211.22266
Exact Mass
211.08579531
Charge
0
InChI
InChI=1S/C11H9N5/c1-2-4-10(16-6-5-12-8-16)9(3-1)11-13-7-14-15-11/h1-8H,(H,13,14,15)
InChIKey
MEOQWPMLKZKWFI-UHFFFAOYSA-N
Canonic Smiles
c1[nH]nc(n1)c1ccccc1n1cncc1
Isomeric Smiles
c1(c2nc[nH]n2)c(n2cncc2)cccc1
Calculated Properties
JChem
Acid pKa
11.80504
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9750334
LogD (pH = 7.4)
1.5765712
Log P
1.6141
Molar Refractivity
82.279
Polarizability
23.623915
Polar Surface Area
59.39
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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