Molecule

ID:132852

General Information
Structure
MolImage
Molecular Formula
C₄₂H₃₀N₆O₁₂
Molecular Mass
810.7206
Exact Mass
810.19217043
Charge
0
InChI
InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H/t31-,32-,33-,34+,35-,36-
InChIKey
MFZCIDXOLLEMOO-GYSGTQPESA-N
Canonic Smiles
O=C(c1cccnc1)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]([C@@H]([C@H]1OC(=O)c1cccnc1)OC(=O)c1cccnc1)OC(=O)c1cccnc1
Isomeric Smiles
c1cncc(c1)C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC(=O)c1cnccc1)OC(=O)c1cnccc1)OC(=O)c1cnccc1)OC(=O)c1cnccc1)OC(=O)c1cnccc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.88
LogD (pH = 5.5)
3.87
Log P
3.88
Rotatable Bonds
18
H Donor
0
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
4.02
Polar Surface Area
235.14
Polarizability
76.87
Molar Refractivity
201.77
LOG S
-4.34
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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