Molecule

ID:122051

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀Cl₂N₂O
Molecular Mass
233.0945
Exact Mass
232.01701831
Charge
0
InChI
InChI=1S/C9H8N2O.2ClH/c10-7-3-4-8(12)9-6(7)2-1-5-11-9;;/h1-5,12H,10H2;2*1H
InChIKey
VTQDJAUGGZFPOI-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c2c1cccn2)O.Cl.Cl
Isomeric Smiles
c12c(nccc2)c(ccc1N)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
9.1987505
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.73171884
LogD (pH = 7.4)
0.98177814
Log P
0.9984092
Molar Refractivity
46.6606
Polarizability
18.707947
Polar Surface Area
59.14
Rotatable Bonds
0
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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