Molecule

ID:52690

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrClNO
Molecular Mass
208.44042
Exact Mass
206.9086534
Charge
0
InChI
InChI=1S/C5H3BrClNO/c6-4-1-3(9)2-8-5(4)7/h1-2,9H
InChIKey
XUROMMQAFZTGAW-UHFFFAOYSA-N
Canonic Smiles
Oc1cnc(c(c1)Br)Cl
Isomeric Smiles
c1(c(ncc(c1)O)Cl)Br
Calculated Properties
JChem
Acid pKa
7.705115
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0423353
LogD (pH = 7.4)
1.8744401
Log P
2.0449824
Molar Refractivity
39.3709
Polarizability
15.064021
Polar Surface Area
33.12
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
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Molecule Details
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References
Bioactivity
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