Molecule

ID:54747

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₆Cl₂N₂O₆
Molecular Mass
589.59134
Exact Mass
588.27329256
Charge
0
InChI
InChI=1S/C29H46Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(34)39-22-25(32-29(36)28(30)31)27(35)23-18-20-24(21-19-23)33(37)38/h18-21,25,27-28,35H,2-17,22H2,1H3,(H,32,36)/t25-,27-/m1/s1
InChIKey
IDWDXHQLOMJDRU-XNMGPUDCSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
Isomeric Smiles
[N+](=O)(c1ccc([C@H]([C@H](NC(=O)C(Cl)Cl)COC(=O)CCCCCCCCCCCCCCCCC)O)cc1)[O-]
Calculated Properties
JChem
Acid pKa
7.892009
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
8.687338
LogD (pH = 7.4)
8.583297
Log P
8.688894
Molar Refractivity
155.9941
Polarizability
60.8526
Polar Surface Area
121.45
Rotatable Bonds
24
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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