Molecule

ID:87002

General Information
Structure
Molecular Formula
C₁₆H₂₁BrO
Molecular Mass
309.24134
Exact Mass
308.07757729
Charge
0
InChI
InChI=1S/C16H21BrO/c1-15(2)7-8-16(3,4)13-9-11(14(18)10-17)5-6-12(13)15/h5-6,9H,7-8,10H2,1-4H3
InChIKey
BWXPCWLVNVLIFR-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
Isomeric Smiles
O=C(c1cc2c(cc1)C(C)(C)CCC2(C)C)CBr
Calculated Properties
JChem
Acid pKa
15.608837
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.880119
LogD (pH = 7.4)
4.880119
Log P
4.880119
Molar Refractivity
79.7271
Polarizability
30.505667
Polar Surface Area
17.07
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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