Molecule

ID:72137

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
InChIKey
YGCODSQDUUUKIV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc(o2)N
Isomeric Smiles
n1c(oc2c1cc(cc2)Cl)N
Calculated Properties
JChem
Acid pKa
13.866125
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.779053
LogD (pH = 7.4)
1.7792317
Log P
1.7792342
Molar Refractivity
41.7016
Polarizability
16.834984
Polar Surface Area
52.05
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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