Molecule

ID:73232

General Information
Structure
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Molecular Formula
C₄₂H₅₂N₄O₁₂
Molecular Mass
804.88188
Exact Mass
804.35817312
Charge
0
InChI
InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/m00./s1
InChIKey
OBRNDARFFFHCGE-PERKLWIXSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.O=CNc1cc(ccc1O)[C@@H](CN[C@H](Cc1ccc(cc1)OC)C)O.O=CNc1cc(ccc1O)[C@@H](CN[C@H](Cc1ccc(cc1)OC)C)O
Isomeric Smiles
c1c(ccc(c1)C[C@@H](NC[C@H](c1ccc(c(c1)NC=O)O)O)C)OC.c1c(ccc(c1)C[C@@H](NC[C@H](c1ccc(c(c1)NC=O)O)O)C)OC.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
8.607353
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.1008605
LogD (pH = 7.4)
0.03789571
Log P
1.0566727
Molar Refractivity
97.8715
Polarizability
37.3542
Polar Surface Area
90.82
Rotatable Bonds
18
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
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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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