Molecule

ID:73877

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O
Molecular Mass
209.63232
Exact Mass
209.03558957
Charge
0
InChI
InChI=1S/C9H8ClN3O/c1-5-7-3-6(4-14)8(10)11-9(7)13(2)12-5/h3-4H,1-2H3
InChIKey
GROJIEMGBWEVOY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2c(C)nn(c2nc1Cl)C
Isomeric Smiles
n1c(c(cc2c1n(nc2C)C)C=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2377322
LogD (pH = 7.4)
1.237866
Log P
1.2378677
Molar Refractivity
66.1264
Polarizability
20.485962
Polar Surface Area
47.78
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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