Molecule

ID:87709

General Information
Structure
Molecular Formula
C₅H₅ClN₄O
Molecular Mass
172.5724
Exact Mass
172.01518848
Charge
0
InChI
InChI=1S/C5H5ClN4O/c6-4-3(5(7)10-11)8-1-2-9-4/h1-2,11H,(H2,7,10)
InChIKey
IRYAXNYRTXTVBK-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\O)/c1nccnc1Cl
Isomeric Smiles
n1c(c(ncc1)/C(=N/O)/N)Cl
Calculated Properties
JChem
Acid pKa
7.629278
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.3379419
LogD (pH = 7.4)
-0.5350144
Log P
-0.3347401
Molar Refractivity
40.2605
Polarizability
15.0285
Polar Surface Area
84.39
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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