Molecule

ID:63955

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₂
Molecular Mass
225.63172
Exact Mass
225.03050419
Charge
0
InChI
InChI=1S/C9H8ClN3O2/c1-5-6(9(14)15-2)3-13-7(5)8(10)11-4-12-13/h3-4H,1-2H3
InChIKey
VRETWQDNVUPEIR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cn2c(c1C)c(Cl)ncn2
Isomeric Smiles
n1c(c2c(c(cn2nc1)C(=O)OC)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1384652
LogD (pH = 7.4)
2.1384652
Log P
2.1384652
Molar Refractivity
67.7317
Polarizability
21.286839
Polar Surface Area
56.49
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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