Molecule

ID:40916

General Information
Structure
Molecular Formula
C₁₀H₈BrN
Molecular Mass
222.08122
Exact Mass
220.98401126
Charge
0
InChI
InChI=1S/C10H8BrN/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H
InChIKey
LEUXOIBRUWVBGM-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)n1cccc1
Isomeric Smiles
n1(c2cc(Br)ccc2)cccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.3536
LogD (pH = 7.4)
3.3536
Log P
3.3536
Molar Refractivity
63.4332
Polarizability
20.98626
Polar Surface Area
4.93
Rotatable Bonds
1
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
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References
Bioactivity
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