Molecule

ID:64481

General Information
Structure
Molecular Formula
C₈H₈BrN
Molecular Mass
198.05982
Exact Mass
196.98401126
Charge
0
InChI
InChI=1S/C8H8BrN/c9-8-3-1-2-6-4-10-5-7(6)8/h1-3,10H,4-5H2
InChIKey
AMXFGLZWKBYNGE-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1CNC2
Isomeric Smiles
c1(cccc2c1CNC2)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.6829833
LogD (pH = 7.4)
1.0167831
Log P
2.0515745
Molar Refractivity
45.4834
Polarizability
17.541529
Polar Surface Area
12.03
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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