Molecule

ID:60182

General Information
Structure
MolImage
Molecular Formula
C₅HBrN₄
Molecular Mass
196.99224
Exact Mass
195.93845805
Charge
0
InChI
InChI=1S/C5HBrN4/c6-5-9-3(1-7)4(2-8)10-5/h(H,9,10)
InChIKey
WMPWSWMSTJAAPF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1[nH]c(nc1C#N)Br
Isomeric Smiles
[nH]1c(nc(c1C#N)C#N)Br
Calculated Properties
JChem
Acid pKa
6.0017047
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8344116
LogD (pH = 7.4)
0.13072369
Log P
0.9368867
Molar Refractivity
37.5863
Polarizability
14.013185
Polar Surface Area
76.26
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
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Molecule Details
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References
Bioactivity
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