Molecule

ID:60404

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrN₂
Molecular Mass
175.02648
Exact Mass
173.97926023
Charge
0
InChI
InChI=1S/C5H7BrN2/c1-2-5-4(6)3-7-8-5/h3H,2H2,1H3,(H,7,8)
InChIKey
QJIWUPJCGOTRMI-UHFFFAOYSA-N
Canonic Smiles
CCc1n[nH]cc1Br
Isomeric Smiles
c1(c(n[nH]c1)CC)Br
Calculated Properties
JChem
Acid pKa
12.998558
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7681671
LogD (pH = 7.4)
1.7682638
Log P
1.7682662
Molar Refractivity
37.0419
Polarizability
13.66311
Polar Surface Area
28.68
Rotatable Bonds
1
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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