Molecule

ID:9855

General Information
Structure
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Molecular Formula
C₁₃H₉Br
Molecular Mass
245.11456
Exact Mass
243.98876229
Charge
0
InChI
InChI=1S/C13H9Br/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
InChIKey
FXSCJZNMWILAJO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)Cc1c2cccc1
Isomeric Smiles
c12c3c(Cc1cc(cc2)Br)cccc3
Calculated Properties
JChem
Acid pKa
17.552324
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.507772
LogD (pH = 7.4)
4.507772
Log P
4.507772
Molar Refractivity
62.4962
Polarizability
24.944712
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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