Molecule

ID:105321

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₄N₂O₁₀
Molecular Mass
604.68846
Exact Mass
604.29959562
Charge
0
InChI
InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
InChIKey
QVZCXCJXTMIDME-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
Calculated Properties
JChem
LogD (pH = 7.4)
1.14
LogD (pH = 5.5)
-0.47
Log P
2.88
Rotatable Bonds
18
H Donor
0
H Acceptors
10
Lipinski's Rule of Five
false
Acid pKa
9.14
Polar Surface Area
114.46
Polarizability
65.49
Molar Refractivity
161.64
LOG S
-3.17
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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