Molecule

ID:23775

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrClNO
Molecular Mass
222.467
Exact Mass
220.92430347
Charge
0
InChI
InChI=1S/C6H5BrClNO/c7-5-1-4(3-10)6(8)9-2-5/h1-2,10H,3H2
InChIKey
ZZGSPGXWLOYKFH-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(Br)cnc1Cl
Isomeric Smiles
c1(c(ncc(c1)Br)Cl)CO
Calculated Properties
JChem
Acid pKa
14.314205
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.581198
LogD (pH = 7.4)
1.5811981
Log P
1.5811981
Molar Refractivity
44.2059
Polarizability
16.849173
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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