Molecule

ID:103203

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₂N₂O₇
Molecular Mass
544.59498
Exact Mass
544.22095137
Charge
0
InChI
InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)
InChIKey
UBTJZUKVKGZHAD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
COc1ccc(cc1)C(OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O)(c1ccccc1)c1ccc(OC)cc1
Calculated Properties
JChem
Acid pKa
9.960286
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
4.3656707
LogD (pH = 7.4)
4.3645053
Log P
4.3656855
Molar Refractivity
148.1398
Polarizability
57.527832
Polar Surface Area
106.56
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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