Molecule

ID:50815

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₂
Molecular Mass
225.63172
Exact Mass
225.03050419
Charge
0
InChI
InChI=1S/C9H7N3O2.ClH/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12;/h1-6H,(H,13,14);1H
InChIKey
OXMRSPRJPIELNW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1n1cncn1.Cl
Isomeric Smiles
c1(c(n2ncnc2)cccc1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.3752751
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0968746
LogD (pH = 7.4)
-2.3828332
Log P
0.84185076
Molar Refractivity
50.85
Polarizability
18.873713
Polar Surface Area
68.01
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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