Molecule

ID:4248

General Information
Structure
Molecular Formula
C₁₅H₂₈O₆P₂S
Molecular Mass
398.391742
Exact Mass
398.10818288
Charge
0
InChI
InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-
InChIKey
MYMLCRQRXFRQGP-PVMFERMNSA-N
Canonic Smiles
C/C(=C/CS[P@](=O)(OP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)\C
Isomeric Smiles
C(S[P@@](=O)(O)OP(=O)(O)O)/C=C(/C)\CC/C=C(/CCC=C(C)C)\C
Calculated Properties
JChem
Acid pKa
2.013062
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.17200823
LogD (pH = 7.4)
-0.8760129
Log P
4.111677
Molar Refractivity
103.2294
Polarizability
39.435432
Polar Surface Area
104.06
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.44
LOG S
-3.46
Solubility (Water)
1.38e-01 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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