Molecule
ID:41494
General Information
Molecular Formula
C₁₀H₁₃BrS
Molecular Mass
245.17922
Exact Mass
243.99213342
Charge
0
InChI
InChI=1S/C10H13BrS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKey
WHWRWEGAKBALHO-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1ccc(cc1)Br)(C)C
Isomeric Smiles
S(C(C)(C)C)c1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.112841
LogD (pH = 7.4)
4.112841
Log P
4.112841
Molar Refractivity
60.3929
Polarizability
23.43013
Polar Surface Area
0.0
Rotatable Bonds
2
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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