Molecule
ID:126106
General Information
Molecular Formula
C₃₇H₄₀N₂O₆
Molecular Mass
608.7233
Exact Mass
608.28863701
Charge
0
InChI
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
InChIKey
DFOCUWZXJBAUSQ-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C4Cc1ccc(Oc4cc(CC3N(CC2)C)ccc4O)cc1)C
Isomeric Smiles
O(c1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C)C4Cc1ccc(Oc4cc(ccc4O)CC3N(C)CC2)cc1)C
Calculated Properties
JChem
Acid pKa
8.936118
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.0888311
LogD (pH = 7.4)
4.5986533
Log P
5.7211514
Molar Refractivity
175.6323
Polarizability
67.69852
Polar Surface Area
72.86
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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