Molecule

ID:15492

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃O
Molecular Mass
173.60022
Exact Mass
173.03558957
Charge
0
InChI
InChI=1S/C6H7N3O.ClH/c7-6-5(4-9-10)2-1-3-8-6;/h1-4,10H,(H2,7,8);1H/b9-4+;
InChIKey
DGNBEVBYMQDDDO-JOKMOOFLSA-N
Canonic Smiles
Nc1ncccc1/C=N/O.Cl
Isomeric Smiles
c1(c(cccn1)/C=N/O)N.Cl
Calculated Properties
JChem
Acid pKa
10.106526
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4231513
LogD (pH = 7.4)
0.21613611
Log P
0.2430871
Molar Refractivity
39.3207
Polarizability
13.835709
Polar Surface Area
71.5
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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