Molecule

ID:80551

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
InChIKey
PHPYXVIHDRDPDI-UHFFFAOYSA-N
Canonic Smiles
Brc1nc2c([nH]1)cccc2
Isomeric Smiles
[nH]1c2ccccc2nc1Br
Calculated Properties
JChem
Acid pKa
9.969113
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3182952
LogD (pH = 7.4)
2.3224783
Log P
2.3235712
Molar Refractivity
42.5933
Polarizability
17.46953
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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