Molecule

ID:131175

General Information
Structure
MolImage
Molecular Formula
C₃₆H₃₈N₂O₆
Molecular Mass
594.69672
Exact Mass
594.27298695
Charge
0
InChI
InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28?/m1/s1
InChIKey
NGZXDRGWBULKFA-QXPUDEPPSA-N
Canonic Smiles
COc1cc2CCN([C@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C
Isomeric Smiles
CN1CCc2cc(c3cc2[C@H]1Cc1ccc(cc1)Oc1c2c(cc(c1O)OC)CCN([C@H]2Cc1ccc(c(c1)O3)O)C)OC
Calculated Properties
JChem
Acid pKa
8.745741
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.4557322
LogD (pH = 7.4)
4.8212194
Log P
5.4493103
Molar Refractivity
171.15
Polarizability
65.783714
Polar Surface Area
83.86
Rotatable Bonds
2
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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