Molecule

ID:70474

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Br₂NO₂
Molecular Mass
331.04478
Exact Mass
328.96260279
Charge
0
InChI
InChI=1S/C9H17Br2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-7H2,1-3H3
InChIKey
CIKNCWSDHQVBKL-UHFFFAOYSA-N
Canonic Smiles
BrCCN(C(=O)OC(C)(C)C)CCBr
Isomeric Smiles
C(=O)(N(CCBr)CCBr)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7902849
LogD (pH = 7.4)
2.7902849
Log P
2.7902849
Molar Refractivity
64.3421
Polarizability
24.976936
Polar Surface Area
29.54
Rotatable Bonds
6
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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