Molecule

ID:106144

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₁NO₇
Molecular Mass
471.45814
Exact Mass
471.13180202
Charge
0
InChI
InChI=1S/C27H21NO7/c28-16-21-23(34-26(30)19-12-6-2-7-13-19)24(35-27(31)20-14-8-3-9-15-20)22(33-21)17-32-25(29)18-10-4-1-5-11-18/h1-15,21-24H,17H2
InChIKey
OFMYTVNDIRTGMR-UHFFFAOYSA-N
Canonic Smiles
N#CC1OC(C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
Isomeric Smiles
O=C(OCC1OC(C#N)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
5.295808
LogD (pH = 7.4)
5.295808
Log P
5.295808
Molar Refractivity
123.2062
Polarizability
48.143066
Polar Surface Area
111.92
Rotatable Bonds
10
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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