Molecule

ID:57486

General Information
Structure
Molecular Formula
C₆H₉ClN₄
Molecular Mass
172.61546
Exact Mass
172.05157399
Charge
0
InChI
InChI=1S/C6H9ClN4/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)
InChIKey
FSSOQNSFFZSKAX-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)N)N(C)C
Isomeric Smiles
n1c(cc(nc1N)Cl)N(C)C
Calculated Properties
JChem
Acid pKa
16.38728
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2999384
LogD (pH = 7.4)
1.4244694
Log P
1.4263188
Molar Refractivity
47.9769
Polarizability
16.491344
Polar Surface Area
55.04
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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