Molecule

ID:43422

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
InChIKey
KMHHWCPTROQUFM-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1[nH]nc2
Isomeric Smiles
c12[nH]ncc1cccc2Br
Calculated Properties
JChem
Acid pKa
10.481235
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0650384
LogD (pH = 7.4)
2.064709
Log P
2.0650604
Molar Refractivity
43.6959
Polarizability
17.370665
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
No Data Available
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Molecule Details
References
Bioactivity
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