Molecule

ID:23835

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-5-3-7-6(10-4-5)1-2-9-7/h1-4,9H
InChIKey
OJFFFCVPCVATIV-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)[nH]cc2
Isomeric Smiles
c1(cnc2c(c1)[nH]cc2)Br
Calculated Properties
JChem
Acid pKa
14.134669
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.007311
LogD (pH = 7.4)
2.0089178
Log P
2.0089383
Molar Refractivity
42.2384
Polarizability
17.378878
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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