Molecule

ID:70388

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN
Molecular Mass
186.04912
Exact Mass
184.98401126
Charge
0
InChI
InChI=1S/C7H8BrN/c1-5-3-7(8)4-9-6(5)2/h3-4H,1-2H3
InChIKey
PVWAMZCIAHXKJP-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)C)C
Isomeric Smiles
c1(c(cc(cn1)Br)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1232128
LogD (pH = 7.4)
2.168506
Log P
2.1691177
Molar Refractivity
41.1566
Polarizability
15.759311
Polar Surface Area
12.89
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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