Molecule

ID:32295

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BrNO₂
Molecular Mass
314.2181
Exact Mass
313.06774089
Charge
0
InChI
InChI=1S/C14H20BrNO2/c1-2-3-4-5-9-18-13-8-6-7-12(10-13)16-14(17)11-15/h6-8,10H,2-5,9,11H2,1H3,(H,16,17)
InChIKey
SPIVRXZBPTUTMD-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1cccc(c1)NC(=O)CBr
Isomeric Smiles
C(=O)(Nc1cc(OCCCCCC)ccc1)CBr
Calculated Properties
JChem
Acid pKa
13.295297
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9891603
LogD (pH = 7.4)
3.9891598
Log P
3.9891603
Molar Refractivity
78.1965
Polarizability
29.600473
Polar Surface Area
38.33
Rotatable Bonds
8
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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