Molecule

ID:51598

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClIN
Molecular Mass
253.46807
Exact Mass
252.91552485
Charge
0
InChI
InChI=1S/C6H5ClIN/c1-4-3-9-6(7)2-5(4)8/h2-3H,1H3
InChIKey
ZWCNVOMJDJPZHE-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(c1)I)C
Isomeric Smiles
c1(cnc(cc1I)Cl)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0221565
LogD (pH = 7.4)
3.022161
Log P
3.022161
Molar Refractivity
48.1709
Polarizability
18.427027
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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