Molecule

ID:101700

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₃
Molecular Mass
186.00936
Exact Mass
184.95885914
Charge
0
InChI
InChI=1S/C5H4BrN3/c1-9-3-4(6)5(2-7)8-9/h3H,1H3
InChIKey
NTTLCOOFUGHMJS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nn(cc1Br)C
Isomeric Smiles
c1(nn(cc1Br)C)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4118047
LogD (pH = 7.4)
1.411805
Log P
1.411805
Molar Refractivity
47.9338
Polarizability
13.757388
Polar Surface Area
41.61
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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