Molecule

ID:53020

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN
Molecular Mass
210.07052
Exact Mass
208.98401126
Charge
0
InChI
InChI=1S/C9H8BrN/c1-2-8-7(6-11)4-3-5-9(8)10/h3-5H,2H2,1H3
InChIKey
FOSAFYKPMWNNNT-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C#N)cccc1Br
Isomeric Smiles
c1ccc(c(c1C#N)CC)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5560846
LogD (pH = 7.4)
3.5560846
Log P
3.5560846
Molar Refractivity
49.0446
Polarizability
18.519342
Polar Surface Area
23.79
Rotatable Bonds
1
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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