Molecule

ID:36080

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈BrNO
Molecular Mass
308.21352
Exact Mass
307.0571762
Charge
0
InChI
InChI=1S/C15H18BrNO/c1-9-5-6-13-12(7-9)14(11(3)17(13)4)15(18)10(2)8-16/h5-7,10H,8H2,1-4H3
InChIKey
WWWXRPAUPDMJEM-UHFFFAOYSA-N
Canonic Smiles
BrCC(C(=O)c1c(C)n(c2c1cc(C)cc2)C)C
Isomeric Smiles
c1cc2c(cc1C)c(c(n2C)C)C(=O)C(CBr)C
Calculated Properties
JChem
Acid pKa
16.046711
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.0691524
LogD (pH = 7.4)
4.0691524
Log P
4.0691524
Molar Refractivity
79.6455
Polarizability
30.8112
Polar Surface Area
22.0
Rotatable Bonds
3
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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