Molecule

ID:113981

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c1-5-6(2-9)3-10-4-7(5)8/h3-4H,1H3
InChIKey
HVTPZRXPJRFYHD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cncc(c1C)Br
Isomeric Smiles
N#Cc1c(c(Br)cnc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8938352
LogD (pH = 7.4)
1.8938435
Log P
1.8938437
Molar Refractivity
42.2867
Polarizability
15.893439
Polar Surface Area
36.68
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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