Molecule

ID:60674

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₃N₃O₆
Molecular Mass
485.48802
Exact Mass
485.15868547
Charge
0
InChI
InChI=1S/C27H23N3O6/c1-14-11-27(2,3)30-23-18(14)9-17(10-19(23)22(25(30)31)16(12-28)13-29)36-26(32)15-7-20(33-4)24(35-6)21(8-15)34-5/h7-11H,1-6H3
InChIKey
WLDAQLSEUPKBHO-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C1c2cc(OC(=O)c3cc(OC)c(c(c3)OC)OC)cc3c2N(C1=O)C(C)(C)C=C3C)C#N
Isomeric Smiles
N12C(=O)C(=C(C#N)C#N)c3c1c(C(=CC2(C)C)C)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c3
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
3.5348806
LogD (pH = 7.4)
3.5348806
Log P
3.5348806
Molar Refractivity
131.8319
Polarizability
49.410774
Polar Surface Area
121.88
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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