Molecule

ID:24637

General Information
Structure
MolImage
Molecular Formula
C₄H₅ClN₂O
Molecular Mass
132.5483
Exact Mass
132.00904047
Charge
0
InChI
InChI=1S/C4H4N2O.ClH/c7-3-4-1-5-6-2-4;/h1-3H,(H,5,6);1H
InChIKey
AIIWZEJJEPAMBL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]nc1.Cl
Isomeric Smiles
c1(c[nH]nc1)C=O.Cl
Calculated Properties
JChem
Acid pKa
10.061071
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.010110382
LogD (pH = 7.4)
-0.011007955
Log P
-0.010067848
Molar Refractivity
26.3294
Polarizability
9.074779
Polar Surface Area
45.75
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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