Molecule

ID:88950

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN
Molecular Mass
198.05982
Exact Mass
196.98401126
Charge
0
InChI
InChI=1S/C8H8BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2
InChIKey
QEDCHCLHHGGYBT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CCN2
Isomeric Smiles
Brc1cc2c(cc1)NCC2
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2170289
LogD (pH = 7.4)
2.2541702
Log P
2.2546651
Molar Refractivity
47.1842
Polarizability
17.118357
Polar Surface Area
12.03
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
No Data Available
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Molecule Details
References
Bioactivity
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