Molecule

ID:22439

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₂O
Molecular Mass
144.559
Exact Mass
144.00904047
Charge
0
InChI
InChI=1S/C5H5ClN2O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H,7,8,9)
InChIKey
XZDABTAOUACVLS-UHFFFAOYSA-N
Canonic Smiles
Cc1c(O)ncnc1Cl
Isomeric Smiles
c1nc(c(c(n1)Cl)C)O
Calculated Properties
JChem
Acid pKa
11.733773
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6782706
LogD (pH = 7.4)
1.678251
Log P
1.6782709
Molar Refractivity
35.924
Polarizability
12.941208
Polar Surface Area
46.01
Rotatable Bonds
0
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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