Molecule
ID:120568
General Information
Molecular Formula
C₁₃H₉ClN₂O
Molecular Mass
244.67636
Exact Mass
244.0403406
Charge
0
InChI
InChI=1S/C13H9ClN2O/c14-9-6-5-8(7-10(9)15)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKey
OQKDQHJUUGMNCC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1N)c1nc2c(o1)cccc2
Isomeric Smiles
c1(nc2c(o1)cccc2)c1cc(c(cc1)Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1196418
LogD (pH = 7.4)
3.119753
Log P
3.1197543
Molar Refractivity
77.3299
Polarizability
27.119669
Polar Surface Area
52.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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