Molecule

ID:33838

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrN₃
Molecular Mass
228.0891
Exact Mass
227.00580934
Charge
0
InChI
InChI=1S/C8H10BrN3/c1-6-8(9)7(2)12(11-6)5-3-4-10/h3,5H2,1-2H3
InChIKey
VNMFMVUASGXFFE-UHFFFAOYSA-N
Canonic Smiles
N#CCCn1nc(c(c1C)Br)C
Isomeric Smiles
n1n(c(c(c1C)Br)C)CCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2729611
LogD (pH = 7.4)
1.2737252
Log P
1.2737349
Molar Refractivity
62.0887
Polarizability
18.93342
Polar Surface Area
41.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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