Molecule

ID:45180

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrClN₂
Molecular Mass
231.47706
Exact Mass
229.92463782
Charge
0
InChI
InChI=1S/C7H4BrClN2/c8-5-3-11-7(9)6-4(5)1-2-10-6/h1-3,10H
InChIKey
PIXLSAWNYQEIJG-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c2c1cc[nH]2)Cl
Isomeric Smiles
c12c(c(ncc1Br)Cl)[nH]cc2
Calculated Properties
JChem
Acid pKa
12.886168
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4473078
LogD (pH = 7.4)
2.4473085
Log P
2.44731
Molar Refractivity
48.4765
Polarizability
19.401457
Polar Surface Area
28.68
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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