Molecule

ID:1977

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₆NO₆PS₂
Molecular Mass
457.585301
Exact Mass
457.17216651
Charge
0
InChI
InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1
InChIKey
WEXRBKRFCBLWEL-MRXNPFEDSA-N
Canonic Smiles
CCCCC(=O)O[C@@H](COP(=S)(OCC[N+](C)(C)C)[S-])COC(=O)CCCC
Isomeric Smiles
CCCCC(=O)OC[C@H](COP(=S)([S-])OCC[N+](C)(C)C)OC(=O)CCCC
Calculated Properties
JChem
Acid pKa
1.3482877
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6257238
LogD (pH = 7.4)
2.625754
Log P
-0.031263646
Molar Refractivity
130.6249
Polarizability
48.37902
Polar Surface Area
71.06
Rotatable Bonds
18
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.58
LOG S
-6.47
Solubility (Water)
1.75e-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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