Molecule

ID:12745

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃
Molecular Mass
209.24654
Exact Mass
209.09529737
Charge
0
InChI
InChI=1S/C13H11N3/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)
InChIKey
VQFBXSRZSUJGOF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)c1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
11.644977
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.248553
LogD (pH = 7.4)
2.4519813
Log P
2.4553483
Molar Refractivity
74.7705
Polarizability
26.158829
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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