Molecule
ID:114191
General Information
Molecular Formula
C₁₀H₇ClN₂O
Molecular Mass
206.62838
Exact Mass
206.02469053
Charge
0
InChI
InChI=1S/C10H7ClN2O/c11-8-4-2-1-3-7(8)9-5-6-10(14)13-12-9/h1-6H,(H,13,14)
InChIKey
OGXMYBAVSRJNCL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1ccccc1Cl
Isomeric Smiles
n1nc(ccc1c1c(Cl)cccc1)O
Calculated Properties
JChem
Acid pKa
8.330972
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7031782
LogD (pH = 7.4)
2.656368
Log P
2.703816
Molar Refractivity
55.6278
Polarizability
21.976454
Polar Surface Area
46.01
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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