Molecule

ID:67508

General Information
Structure
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-7-2-1-6(10)3-5(7)4-9/h1-3H,10H2
InChIKey
VAWTVSTXVGCVJW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(N)ccc1Br
Isomeric Smiles
C(#N)c1c(ccc(c1)N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7689263
LogD (pH = 7.4)
1.7691656
Log P
1.7691687
Molar Refractivity
44.1028
Polarizability
16.13726
Polar Surface Area
49.81
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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