Molecule

ID:73290

General Information
Structure
Molecular Formula
C₃₄H₅₆N₂O₁₂
Molecular Mass
684.81464
Exact Mass
684.38332524
Charge
0
InChI
InChI=1S/2C15H25NO3.C4H6O6/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-1(3(7)8)2(6)4(9)10/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChIKey
YGULWPYYGQCFMP-CEAXSRTFSA-N
Canonic Smiles
OC(=O)[C@@H]([C@H](C(=O)O)O)O.COCCc1ccc(cc1)OCC(CNC(C)C)O.COCCc1ccc(cc1)OCC(CNC(C)C)O
Isomeric Smiles
c1c(ccc(c1)OCC(CNC(C)C)O)CCOC.[C@H](C(=O)O)([C@H](C(=O)O)O)O.c1c(ccc(c1)OCC(CNC(C)C)O)CCOC
Calculated Properties
JChem
Acid pKa
14.087972
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4345746
LogD (pH = 7.4)
-0.46658155
Log P
1.7586571
Molar Refractivity
76.6976
Polarizability
30.335455
Polar Surface Area
50.72
Rotatable Bonds
21
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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