Molecule

ID:9451

General Information
Structure
Molecular Formula
C₁₃H₁₁Br
Molecular Mass
247.13044
Exact Mass
246.00441235
Charge
0
InChI
InChI=1S/C13H11Br/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
NNEOYCMCJMLRSD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Cc1ccccc1
Isomeric Smiles
C(c1ccc(cc1)Br)c1ccccc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.8337927
LogD (pH = 7.4)
4.8337927
Log P
4.8337927
Molar Refractivity
63.418
Polarizability
24.345129
Polar Surface Area
0.0
Rotatable Bonds
2
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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