Molecule

ID:61851

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrClNO
Molecular Mass
222.467
Exact Mass
220.92430347
Charge
0
InChI
InChI=1S/C6H5BrClNO/c7-6-5(10)2-1-4(3-8)9-6/h1-2,10H,3H2
InChIKey
ZUHKZAVBOLRYJV-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccc(c(n1)Br)O
Isomeric Smiles
n1c(c(ccc1CCl)O)Br
Calculated Properties
JChem
Acid pKa
7.2424498
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0873704
LogD (pH = 7.4)
1.7212654
Log P
2.0949967
Molar Refractivity
43.6917
Polarizability
16.79165
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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