Molecule

ID:52583

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrN
Molecular Mass
212.0864
Exact Mass
210.99966133
Charge
0
InChI
InChI=1S/C9H10BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6,11H,1-2,5H2
InChIKey
WEHMHBSITKCQBY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CCCN2
Isomeric Smiles
N1CCCc2cc(ccc12)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6241252
LogD (pH = 7.4)
2.6982021
Log P
2.6992338
Molar Refractivity
51.7852
Polarizability
18.937159
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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