Molecule

ID:18303

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O₂
Molecular Mass
201.61032
Exact Mass
201.03050419
Charge
0
InChI
InChI=1S/C7H8ClN3O2/c1-4-2-5(12)10-7(9-4)11-6(13)3-8/h2H,3H2,1H3,(H2,9,10,11,12,13)
InChIKey
ZZJVPSQTJAYSOY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)[nH]c(n1)NC(=O)CCl
Isomeric Smiles
c1([nH]c(=O)cc(n1)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.892663
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.11463034
LogD (pH = 7.4)
-0.11472869
Log P
-0.11460466
Molar Refractivity
48.1646
Polarizability
17.789005
Polar Surface Area
70.56
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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