Molecule

ID:32958

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClIN₂O
Molecular Mass
282.46623
Exact Mass
281.90568844
Charge
0
InChI
InChI=1S/C6H4ClIN2O/c7-6-4(3-10-11)5(8)1-2-9-6/h1-3,11H/b10-3+
InChIKey
ABKINKACNRUTLY-XCVCLJGOSA-N
Canonic Smiles
O/N=C/c1c(I)ccnc1Cl
Isomeric Smiles
c1cnc(c(c1I)/C=N/O)Cl
Calculated Properties
JChem
Acid pKa
7.2133827
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2224314
LogD (pH = 7.4)
1.8292298
Log P
2.230722
Molar Refractivity
53.5354
Polarizability
20.063992
Polar Surface Area
45.48
Rotatable Bonds
1
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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