Molecule

ID:3734

General Information
Structure
MolImage
Molecular Formula
C₂₆H₅₄NO₆PS
Molecular Mass
539.748821
Exact Mass
539.34094608
Charge
0
InChI
InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m0/s1
InChIKey
ZULTVWFLRZJENJ-SANMLTNESA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCCOC[C@H](NC(=O)C)CO[P@](=O)(OCCSC)O
Isomeric Smiles
CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCCSC)NC(=O)C
Calculated Properties
JChem
Acid pKa
1.9184339
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.760421
LogD (pH = 7.4)
4.7346416
Log P
7.1107016
Molar Refractivity
147.1373
Polarizability
58.70075
Polar Surface Area
94.09
Rotatable Bonds
27
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.11
LOG S
-6.19
Solubility (Water)
3.49e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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