Molecule

ID:84543

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₅O
Molecular Mass
201.61362
Exact Mass
201.04173758
Charge
0
InChI
InChI=1S/C6H8ClN5O/c1-8-6(13)12-10-3-5-4(7)2-9-11-5/h2-3H,1H3,(H,9,11)(H2,8,12,13)
InChIKey
LQBJFLNUYRLBGE-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)N/N=C/c1c(Cl)cn[nH]1
Isomeric Smiles
n1cc(c([nH]1)/C=N/NC(=O)NC)Cl
Calculated Properties
JChem
Acid pKa
11.574006
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.17268987
LogD (pH = 7.4)
-0.17270622
Log P
-0.17267936
Molar Refractivity
49.5081
Polarizability
17.800028
Polar Surface Area
82.17
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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