Molecule

ID:22118

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)6-5-13-8(11-6)4-3-7(10)12-13/h3-5H,2H2,1H3
InChIKey
AZEPEWATPYRPBM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn2c(n1)ccc(n2)Cl
Isomeric Smiles
c1c(nn2c(c1)nc(c2)C(=O)OCC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0233188
LogD (pH = 7.4)
2.0233295
Log P
2.0233297
Molar Refractivity
66.0416
Polarizability
20.720808
Polar Surface Area
56.49
Rotatable Bonds
3
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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