Molecule

ID:68347

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂
Molecular Mass
173.0106
Exact Mass
171.96361017
Charge
0
InChI
InChI=1S/C5H5BrN2/c1-4-7-3-2-5(6)8-4/h2-3H,1H3
InChIKey
OJPQVYZLQGRFSO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccnc(n1)C
Isomeric Smiles
c1(nc(ccn1)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6457621
LogD (pH = 7.4)
1.6459024
Log P
1.6459042
Molar Refractivity
35.8117
Polarizability
13.278682
Polar Surface Area
25.78
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
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References
Bioactivity
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