Molecule

ID:90679

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀BrNO₂
Molecular Mass
326.2288
Exact Mass
325.06774089
Charge
0
InChI
InChI=1S/C15H20BrNO2/c1-14(2,3)19-13(18)17-15(8-5-9-15)11-6-4-7-12(16)10-11/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,18)
InChIKey
DDEBKNPXOVAWKF-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCC1)c1cccc(c1)Br)OC(C)(C)C
Isomeric Smiles
N(C1(c2cc(ccc2)Br)CCC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.276174
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.193766
LogD (pH = 7.4)
4.1937656
Log P
4.193766
Molar Refractivity
78.729
Polarizability
30.82881
Polar Surface Area
38.33
Rotatable Bonds
4
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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