Molecule

ID:11474

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃
Molecular Mass
209.24654
Exact Mass
209.09529737
Charge
0
InChI
InChI=1S/C13H11N3/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,14H2,(H,15,16)
InChIKey
JHTBOVFZNCAYFZ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
11.490065
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.300629
LogD (pH = 7.4)
2.4529798
Log P
2.4553483
Molar Refractivity
74.7705
Polarizability
26.163996
Polar Surface Area
54.7
Rotatable Bonds
1
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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