Molecule

ID:22475

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O
Molecular Mass
209.63232
Exact Mass
209.03558957
Charge
0
InChI
InChI=1S/C9H8ClN3O/c1-5-9(6(2)14)13-8(11-5)4-3-7(10)12-13/h3-4H,1-2H3
InChIKey
JSPIKMFTKVEZEB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(n1)c(C(=O)C)c(n2)C
Isomeric Smiles
c12ccc(nn1c(c(n2)C)C(=O)C)Cl
Calculated Properties
JChem
Acid pKa
16.244902
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0774478
LogD (pH = 7.4)
1.0861018
Log P
1.0862132
Molar Refractivity
64.5115
Polarizability
19.906683
Polar Surface Area
47.26
Rotatable Bonds
1
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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