Molecule

ID:80361

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₄O
Molecular Mass
208.6045
Exact Mass
208.01518848
Charge
0
InChI
InChI=1S/C8H5ClN4O/c9-7-1-2-8(6(3-7)4-14)13-5-10-11-12-13/h1-5H
InChIKey
JYIIRAPFQHKOOC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Cl)ccc1n1cnnn1
Isomeric Smiles
n1nncn1c1c(cc(cc1)Cl)C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.3272171
LogD (pH = 7.4)
1.3272172
Log P
1.3272172
Molar Refractivity
54.3817
Polarizability
19.482166
Polar Surface Area
60.67
Rotatable Bonds
2
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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