Molecule

ID:7497

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClIN
Molecular Mass
253.46807
Exact Mass
252.91552485
Charge
0
InChI
InChI=1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
InChIKey
MYDAOWXYGPEPJT-UHFFFAOYSA-N
Canonic Smiles
Ic1ccc(c(c1)Cl)N
Isomeric Smiles
c1(cc(ccc1N)I)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6769989
LogD (pH = 7.4)
2.6773052
Log P
2.677309
Molar Refractivity
48.9257
Polarizability
18.613619
Polar Surface Area
26.02
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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