Molecule

ID:78960

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₄O
Molecular Mass
172.5724
Exact Mass
172.01518848
Charge
0
InChI
InChI=1S/C5H5ClN4O/c6-4-1-2-5(10-9-4)7-3-8-11/h1-3,11H,(H,7,8,10)
InChIKey
ORZPQKXLFZJCLE-UHFFFAOYSA-N
Canonic Smiles
O/N=C/Nc1ccc(nn1)Cl
Isomeric Smiles
n1nc(ccc1N/C=N/O)Cl
Calculated Properties
JChem
Acid pKa
9.739514
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.3929463
LogD (pH = 7.4)
0.3909998
Log P
0.39297426
Molar Refractivity
44.1382
Polarizability
15.02563
Polar Surface Area
70.4
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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