Molecule

ID:67579

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O₂
Molecular Mass
187.58374
Exact Mass
187.01485413
Charge
0
InChI
InChI=1S/C6H6ClN3O2/c1-12-6(11)4-5(8)9-2-3(7)10-4/h2H,1H3,(H2,8,9)
InChIKey
JGAJCAJHSHUPGH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(Cl)cnc1N
Isomeric Smiles
c1(c(ncc(n1)Cl)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.651585
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.96698105
LogD (pH = 7.4)
0.96698165
Log P
0.9669817
Molar Refractivity
44.2775
Polarizability
16.222553
Polar Surface Area
78.1
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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