Molecule

ID:88406

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₂O
Molecular Mass
142.54312
Exact Mass
141.99339041
Charge
0
InChI
InChI=1S/C5H3ClN2O/c6-5-2-1-4(3-9)7-8-5/h1-3H
InChIKey
YDHRPQYMQCOQQT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)C=O
Isomeric Smiles
n1nc(ccc1Cl)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.98707056
LogD (pH = 7.4)
0.98707074
Log P
0.98707074
Molar Refractivity
35.8293
Polarizability
12.4957695
Polar Surface Area
42.85
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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