Molecule

ID:133249

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₃NO₃
Molecular Mass
409.47642
Exact Mass
409.1677936
Charge
0
InChI
InChI=1S/C27H23NO3/c29-26(17-9-12-20-10-3-1-4-11-20)31-25-19-22-14-8-7-13-21(22)18-24(25)27(30)28-23-15-5-2-6-16-23/h1-8,10-11,13-16,18-19H,9,12,17H2,(H,28,30)
InChIKey
GNYYFMKZROHXTE-UHFFFAOYSA-N
Canonic Smiles
O=C(Oc1cc2ccccc2cc1C(=O)Nc1ccccc1)CCCc1ccccc1
Isomeric Smiles
c1ccc(cc1)CCCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.472715
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.385345
LogD (pH = 7.4)
6.3853106
Log P
6.3853455
Molar Refractivity
123.098
Polarizability
48.212112
Polar Surface Area
55.4
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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