Molecule

ID:73666

General Information
Structure
Molecular Formula
C₁₃H₈ClN₃O₂
Molecular Mass
273.67452
Exact Mass
273.03050419
Charge
0
InChI
InChI=1S/C13H8ClN3O2/c14-12-3-4-13-15-9(6-17(13)16-12)8-1-2-10-11(5-8)19-7-18-10/h1-6H,7H2
InChIKey
ZNPCQZYSKNBMDT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(n1)cc(n2)c1ccc2c(c1)OCO2
Isomeric Smiles
n1c(Cl)ccc2nc(cn12)c1ccc2c(c1)OCO2
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.0832076
LogD (pH = 7.4)
3.1328304
Log P
3.1335037
Molar Refractivity
80.1708
Polarizability
27.751333
Polar Surface Area
48.65
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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