Molecule

ID:39954

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₄O
Molecular Mass
170.55652
Exact Mass
169.99953842
Charge
0
InChI
InChI=1S/C5H3ClN4O/c6-3-1-2-4-7-8-5(11)10(4)9-3/h1-2H,(H,8,11)
InChIKey
OXXDECZCLRNVKK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(n1)c(=O)[nH]n2
Isomeric Smiles
n12c(=O)[nH]nc1ccc(n2)Cl
Calculated Properties
JChem
Acid pKa
9.384467
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6093507
LogD (pH = 7.4)
0.6052634
Log P
0.6094031
Molar Refractivity
39.4445
Polarizability
14.092349
Polar Surface Area
57.06
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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