Molecule

ID:115393

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄BrNO₂
Molecular Mass
332.19186
Exact Mass
331.02079069
Charge
0
InChI
InChI=1S/C16H14BrNO2/c17-12-6-4-11(5-7-12)10-18-9-8-13-14(16(18)20)2-1-3-15(13)19/h1-7,19H,8-10H2
InChIKey
JWPDVXBXPUTVKJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)CN1CCc2c(C1=O)cccc2O
Isomeric Smiles
C1(=O)N(CCc2c1cccc2O)Cc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
8.646521
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5004792
LogD (pH = 7.4)
3.4770048
Log P
3.5007873
Molar Refractivity
82.4557
Polarizability
30.902605
Polar Surface Area
40.54
Rotatable Bonds
2
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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