Molecule

ID:50543

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClIN
Molecular Mass
253.46807
Exact Mass
252.91552485
Charge
0
InChI
InChI=1S/C6H5ClIN/c1-4-2-5(8)6(7)9-3-4/h2-3H,1H3
InChIKey
RBZFLTOFXAWOOQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)I)Cl
Isomeric Smiles
c1(cnc(c(c1)I)Cl)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0221593
LogD (pH = 7.4)
3.022161
Log P
3.022161
Molar Refractivity
48.1709
Polarizability
18.446684
Polar Surface Area
12.89
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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