Molecule

ID:44447

General Information
Structure
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Molecular Formula
C₂₂H₃₅NO₈
Molecular Mass
441.5152
Exact Mass
441.23626709
Charge
0
InChI
InChI=1S/C18H31NO4.C4H4O4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
RZPZLFIUFMNCLY-WLHGVMLRSA-N
Canonic Smiles
OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C.OC(=O)/C=C/C(=O)O
Isomeric Smiles
c1c(ccc(c1)COCCOC(C)C)OCC(CNC(C)C)O.C(=O)(/C=C/C(=O)O)O
Calculated Properties
JChem
Acid pKa
14.087972
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9968284
LogD (pH = 7.4)
-0.0288353
Log P
2.1964033
Molar Refractivity
92.1535
Polarizability
36.626534
Polar Surface Area
59.95
Rotatable Bonds
14
Lipinski's Rule of Five
true
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
No Data Available
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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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