Molecule

ID:87780

General Information
Structure
Molecular Formula
C₂₃H₃₁NO₇S
Molecular Mass
465.55974
Exact Mass
465.18212334
Charge
0
InChI
InChI=1S/C22H28NO3.CH4O4S/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-5-6(2,3)4/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
AXKJGGRSAVLXTE-UHFFFAOYSA-M
Canonic Smiles
O=C(C(c1ccccc1)(c1ccccc1)O)OCC1CCCC[N+]1(C)C.COS(=O)(=O)[O-]
Isomeric Smiles
O(C(=O)C(c1ccccc1)(c1ccccc1)O)CC1[N+](CCCC1)(C)C.S(=O)(=O)(OC)[O-]
Calculated Properties
JChem
Acid pKa
11.048709
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.53009444
LogD (pH = 7.4)
-0.5282702
Log P
-0.53011775
Molar Refractivity
113.9961
Polarizability
40.447376
Polar Surface Area
46.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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