Molecule

ID:112621

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₄O
Molecular Mass
198.60968
Exact Mass
198.03083854
Charge
0
InChI
InChI=1S/C7H7ClN4O/c8-4-1-2-5-6(3-4)12(13)11-7(9)10-5/h1-4,13H,(H2,9,11)
InChIKey
ZJKFNVVXCAISOQ-UHFFFAOYSA-N
Canonic Smiles
ClC1C=Cc2c(=C1)n(O)nc(n2)N
Isomeric Smiles
Nc1nn(O)c2=CC(Cl)C=Cc2n1
Calculated Properties
JChem
Acid pKa
13.619092
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.46248016
LogD (pH = 7.4)
-0.22119822
Log P
-0.2170525
Molar Refractivity
51.4937
Polarizability
17.97029
Polar Surface Area
74.21
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
References
Bioactivity
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