Molecule

ID:59090

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O
Molecular Mass
173.60022
Exact Mass
173.03558957
Charge
0
InChI
InChI=1S/C6H8ClN3O/c7-6-8-5(9-10-6)4-2-1-3-11-4/h4H,1-3H2,(H,8,9,10)
InChIKey
CYQSNGWTOLBTOZ-UHFFFAOYSA-N
Canonic Smiles
Clc1n[nH]c(n1)C1CCCO1
Isomeric Smiles
n1c([nH]nc1Cl)C1OCCC1
Calculated Properties
JChem
Acid pKa
7.7165723
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0635922
LogD (pH = 7.4)
0.90027773
Log P
1.0661575
Molar Refractivity
42.5985
Polarizability
15.708516
Polar Surface Area
50.8
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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