Molecule

ID:3549

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₃N₂O₇PS
Molecular Mass
358.348281
Exact Mass
358.09635872
Charge
0
InChI
InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKey
JDMUPRLRUUMCTL-VIFPVBQESA-N
Canonic Smiles
SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(O)O)(C)C)O
Isomeric Smiles
CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
Calculated Properties
JChem
Acid pKa
1.7938632
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
-4.033829
LogD (pH = 7.4)
-4.71047
Log P
-1.6568477
Molar Refractivity
81.5778
Polarizability
32.26999
Polar Surface Area
145.19
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.71
LOG S
-2.98
Solubility (Water)
3.75e-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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