Molecule

ID:32311

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈BrNO₂
Molecular Mass
348.23432
Exact Mass
347.05209082
Charge
0
InChI
InChI=1S/C17H18BrNO2/c18-13-17(20)19-15-9-4-10-16(12-15)21-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12H,5,8,11,13H2,(H,19,20)
InChIKey
BTFYBUZELFSPNQ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)OCCCc1ccccc1
Isomeric Smiles
C(=O)(Nc1cc(OCCCc2ccccc2)ccc1)CBr
Calculated Properties
JChem
Acid pKa
13.295292
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.233827
LogD (pH = 7.4)
4.2338266
Log P
4.233827
Molar Refractivity
89.0895
Polarizability
33.54951
Polar Surface Area
38.33
Rotatable Bonds
7
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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