Molecule

ID:52841

General Information
Structure
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)
InChIKey
LEZHTYOQWQEBLH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccnc2c1cc[nH]2
Isomeric Smiles
c12c(nccc1Br)[nH]cc2
Calculated Properties
JChem
Acid pKa
14.817669
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.988295
LogD (pH = 7.4)
1.9905216
Log P
1.99055
Molar Refractivity
42.563
Polarizability
16.754108
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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