Molecule

ID:35716

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BrNO₃
Molecular Mass
318.2068
Exact Mass
317.06265551
Charge
0
InChI
InChI=1S/C13H20BrNO3/c1-3-12(14)13(16)15(7-5-8-17-2)10-11-6-4-9-18-11/h4,6,9,12H,3,5,7-8,10H2,1-2H3
InChIKey
SCXFQCMOLMSCPL-UHFFFAOYSA-N
Canonic Smiles
COCCCN(C(=O)C(CC)Br)Cc1ccco1
Isomeric Smiles
C(=O)(N(Cc1occc1)CCCOC)C(Br)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0288935
LogD (pH = 7.4)
2.0288935
Log P
2.0288935
Molar Refractivity
73.9263
Polarizability
28.451838
Polar Surface Area
42.68
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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