Molecule

ID:44596

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₂O
Molecular Mass
144.559
Exact Mass
144.00904047
Charge
0
InChI
InChI=1S/C5H5ClN2O/c1-3-7-4(6)2-5(9)8-3/h2H,1H3,(H,7,8,9)
InChIKey
QNANRGHPXMUJQC-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(Cl)nc(n1)C
Isomeric Smiles
n1c(nc(cc1Cl)O)C
Calculated Properties
JChem
Acid pKa
11.426541
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7592334
LogD (pH = 7.4)
1.7591953
Log P
1.7592351
Molar Refractivity
35.5072
Polarizability
12.940798
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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