Molecule

ID:67243

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O
Molecular Mass
173.60022
Exact Mass
173.03558957
Charge
0
InChI
InChI=1S/C6H8ClN3O/c1-2-11-5-3-4(7)9-6(8)10-5/h3H,2H2,1H3,(H2,8,9,10)
InChIKey
HXJZQGOWSYPWAB-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(Cl)nc(n1)N
Isomeric Smiles
c1(nc(cc(n1)OCC)Cl)N
Calculated Properties
JChem
Acid pKa
15.743512
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.516393
LogD (pH = 7.4)
1.5173987
Log P
1.5174116
Molar Refractivity
44.7601
Polarizability
16.066818
Polar Surface Area
61.03
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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