Molecule

ID:64930

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₂
Molecular Mass
225.63172
Exact Mass
225.03050419
Charge
0
InChI
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-5-11-7-3-4-12-13(7)8(6)10/h3-5H,2H2,1H3
InChIKey
JHEDDGFTBNFOOK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1Cl)ncc2
Isomeric Smiles
n1cc(c(n2c1ccn2)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3322887
LogD (pH = 7.4)
1.3323126
Log P
1.3323128
Molar Refractivity
65.3534
Polarizability
20.706264
Polar Surface Area
56.49
Rotatable Bonds
3
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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