Molecule

ID:114662

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₅
Molecular Mass
273.72088
Exact Mass
273.07812309
Charge
0
InChI
InChI=1S/C13H12ClN5/c1-8-5-3-4-6-10(8)16-11-9-7-15-19(2)12(9)18-13(14)17-11/h3-7H,1-2H3,(H,16,17,18)
InChIKey
NNNRJIBKLYARMM-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Nc2ccccc2C)c2c(n1)n(C)nc2
Isomeric Smiles
c12c(c(nc(n1)Cl)Nc1c(C)cccc1)cnn2C
Calculated Properties
JChem
Acid pKa
15.359066
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3202262
LogD (pH = 7.4)
3.3202896
Log P
3.3202906
Molar Refractivity
87.2455
Polarizability
28.452446
Polar Surface Area
55.63
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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