Molecule

ID:197684

General Information
Structure
Molecular Formula
C₃₃H₂₆N₂O₆
Molecular Mass
546.56934
Exact Mass
546.17908656
Charge
0
InChI
InChI=1S/C33H26N2O6/c1-20-29(16-15-25-24-12-5-6-13-26(24)31(36)41-30(20)25)40-32(37)28(17-22-18-34-27-14-8-7-11-23(22)27)35-33(38)39-19-21-9-3-2-4-10-21/h2-16,18,28,34H,17,19H2,1H3,(H,35,38)/t28-/m0/s1
InChIKey
NZFZTQSDHIJFNM-NDEPHWFRSA-N
Canonic Smiles
O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2cccc1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
Isomeric Smiles
c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)cccc3
Calculated Properties
JChem
Acid pKa
13.064403
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.6083436
LogD (pH = 7.4)
6.6083426
Log P
6.6083436
Molar Refractivity
152.3518
Polarizability
61.12334
Polar Surface Area
106.72
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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