Molecule

ID:61410

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
InChIKey
ZKZYTSGUONPOPF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)cccc1Br
Isomeric Smiles
C(#N)c1c(cccc1Br)N
Calculated Properties
JChem
Acid pKa
19.735626
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7690966
LogD (pH = 7.4)
1.7691678
Log P
1.7691687
Molar Refractivity
44.1028
Polarizability
16.138422
Polar Surface Area
49.81
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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