Molecule

ID:84407

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O
Molecular Mass
186.63874
Exact Mass
186.05599066
Charge
0
InChI
InChI=1S/C8H11ClN2O/c1-5(2)8-10-6(4-9)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12)
InChIKey
ZKCAVUYFKJKMRI-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(O)nc(n1)C(C)C
Isomeric Smiles
n1c(cc(nc1C(C)C)CCl)O
Calculated Properties
JChem
Acid pKa
12.616044
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8651834
LogD (pH = 7.4)
2.8651845
Log P
2.8651872
Molar Refractivity
48.1872
Polarizability
18.294336
Polar Surface Area
46.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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