Molecule

ID:53160

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O
Molecular Mass
158.58558
Exact Mass
158.02469053
Charge
0
InChI
InChI=1S/C6H7ClN2O/c1-4-2-6(10)9-5(3-7)8-4/h2H,3H2,1H3,(H,8,9,10)
InChIKey
KLGVEJTYDFQICE-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc(C)cc(n1)O
Isomeric Smiles
c1(nc(cc(n1)O)C)CCl
Calculated Properties
JChem
Acid pKa
11.898251
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.679552
LogD (pH = 7.4)
1.6795422
Log P
1.6795558
Molar Refractivity
38.9858
Polarizability
14.646077
Polar Surface Area
46.01
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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