Molecule

ID:32957

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClINO
Molecular Mass
269.46747
Exact Mass
268.91043947
Charge
0
InChI
InChI=1S/C6H5ClINO/c7-6-4(3-10)5(8)1-2-9-6/h1-2,10H,3H2
InChIKey
BZQRQPAKTCMYIA-UHFFFAOYSA-N
Canonic Smiles
OCc1c(I)ccnc1Cl
Isomeric Smiles
c1cnc(c(c1I)CO)Cl
Calculated Properties
JChem
Acid pKa
14.192749
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7413892
LogD (pH = 7.4)
1.7413899
Log P
1.74139
Molar Refractivity
49.9456
Polarizability
19.225594
Polar Surface Area
33.12
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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