Molecule

ID:53756

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O₂
Molecular Mass
187.58374
Exact Mass
187.01485413
Charge
0
InChI
InChI=1S/C6H6ClN3O2/c1-12-5(11)3-2-4(8)10-6(7)9-3/h2H,1H3,(H2,8,9,10)
InChIKey
DZPNGOOGJKXYRF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)nc(n1)Cl
Isomeric Smiles
n1c(nc(cc1N)C(=O)OC)Cl
Calculated Properties
JChem
Acid pKa
19.944374
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.913143
LogD (pH = 7.4)
0.91314465
Log P
0.91314465
Molar Refractivity
44.8881
Polarizability
16.277248
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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