Molecule

ID:35728

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO₃
Molecular Mass
316.19092
Exact Mass
315.04700544
Charge
0
InChI
InChI=1S/C13H18BrNO3/c1-4-11(14)13(16)15-8-9-5-6-10(17-2)7-12(9)18-3/h5-7,11H,4,8H2,1-3H3,(H,15,16)
InChIKey
CTOZZZIPGGFSTI-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NCc1ccc(cc1OC)OC)Br
Isomeric Smiles
C(=O)(NCc1c(cc(cc1)OC)OC)C(Br)CC
Calculated Properties
JChem
Acid pKa
12.821618
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.416644
LogD (pH = 7.4)
2.4166427
Log P
2.416644
Molar Refractivity
73.6562
Polarizability
28.524328
Polar Surface Area
47.56
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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