Molecule

ID:40333

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O
Molecular Mass
156.5697
Exact Mass
156.00904047
Charge
0
InChI
InChI=1S/C6H5ClN2O/c7-6-5(4-9-10)2-1-3-8-6/h1-4,10H/b9-4+
InChIKey
LBOKKAFTDCGWBJ-RUDMXATFSA-N
Canonic Smiles
O/N=C/c1cccnc1Cl
Isomeric Smiles
c1(c(nccc1)Cl)/C=N/O
Calculated Properties
JChem
Acid pKa
8.124257
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3007405
LogD (pH = 7.4)
1.2270522
Log P
1.3017774
Molar Refractivity
40.1729
Polarizability
14.6693
Polar Surface Area
45.48
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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