Molecule

ID:84665

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄BrNO₂
Molecular Mass
332.19186
Exact Mass
331.02079069
Charge
0
InChI
InChI=1S/C16H14BrNO2/c17-9-1-2-10-18-15(19)12-7-3-5-11-6-4-8-13(14(11)12)16(18)20/h3-8H,1-2,9-10H2
InChIKey
BVEQCSSYYLIIHY-UHFFFAOYSA-N
Canonic Smiles
BrCCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
Isomeric Smiles
n1(c(=O)c2cccc3cccc(c23)c1=O)CCCCBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3338833
LogD (pH = 7.4)
3.3338833
Log P
3.3338833
Molar Refractivity
82.4985
Polarizability
31.615885
Polar Surface Area
37.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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