Molecule

ID:87509

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃
Molecular Mass
181.62222
Exact Mass
181.04067495
Charge
0
InChI
InChI=1S/C8H8ClN3/c1-12-6-4-2-3-5(9)7(6)8(10)11-12/h2-4H,1H3,(H2,10,11)
InChIKey
QAPUYNUPNBARPB-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1c(N)nn2C
Isomeric Smiles
n1(c2cccc(c2c(n1)N)Cl)C
Calculated Properties
JChem
Acid pKa
19.589289
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7889371
LogD (pH = 7.4)
1.7895522
Log P
1.78956
Molar Refractivity
61.1078
Polarizability
19.407305
Polar Surface Area
43.84
Rotatable Bonds
0
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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