Molecule

ID:90672

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BrNO₂
Molecular Mass
314.2181
Exact Mass
313.06774089
Charge
0
InChI
InChI=1S/C14H20BrNO2/c1-13(2,3)18-12(17)16-14(4,5)10-8-6-7-9-11(10)15/h6-9H,1-5H3,(H,16,17)
InChIKey
BJONNZPKPGMVOY-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1ccccc1Br)(C)C)OC(C)(C)C
Isomeric Smiles
Brc1c(cccc1)C(NC(=O)OC(C)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
13.393805
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.057016
LogD (pH = 7.4)
4.0570154
Log P
4.057016
Molar Refractivity
76.0842
Polarizability
29.713518
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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