Molecule

ID:60094

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O₂
Molecular Mass
189.59962
Exact Mass
189.03050419
Charge
0
InChI
InChI=1S/C6H8ClN3O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H2,1H3,(H,8,9,10)
InChIKey
QJYOJRKRRFXRCU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCc1nc(n[nH]1)Cl
Isomeric Smiles
n1c(n[nH]c1CCC(=O)OC)Cl
Calculated Properties
JChem
Acid pKa
8.374702
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.59271663
LogD (pH = 7.4)
0.5506518
Log P
0.59328204
Molar Refractivity
44.5212
Polarizability
16.57395
Polar Surface Area
67.87
Rotatable Bonds
4
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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