Molecule

ID:8905

General Information
Structure
Molecular Formula
C₁₆H₂₀BrNO₂
Molecular Mass
338.2395
Exact Mass
337.06774089
Charge
0
InChI
InChI=1S/C16H20BrNO2/c17-11-7-3-1-2-4-8-12-18-15(19)13-9-5-6-10-14(13)16(18)20/h5-6,9-10H,1-4,7-8,11-12H2
InChIKey
LAMUQORCSIHVMC-UHFFFAOYSA-N
Canonic Smiles
BrCCCCCCCCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
c1cc2c(cc1)C(=O)N(C2=O)CCCCCCCCBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.122681
LogD (pH = 7.4)
4.122681
Log P
4.122681
Molar Refractivity
84.4523
Polarizability
31.545837
Polar Surface Area
37.38
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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