Molecule

ID:58876

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrClNO
Molecular Mass
222.467
Exact Mass
220.92430347
Charge
0
InChI
InChI=1S/C6H5BrClNO/c7-5-2-9-6(8)1-4(5)3-10/h1-2,10H,3H2
InChIKey
OFGOXDSEEYDXQV-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(Cl)ncc1Br
Isomeric Smiles
C(O)c1cc(ncc1Br)Cl
Calculated Properties
JChem
Acid pKa
14.463737
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5811979
LogD (pH = 7.4)
1.5811981
Log P
1.5811981
Molar Refractivity
44.2059
Polarizability
16.845444
Polar Surface Area
33.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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