Molecule

ID:6193

General Information
Structure
MolImage
Molecular Formula
C₁₇H₃₃N₂O₈PS
Molecular Mass
456.491281
Exact Mass
456.16952366
Charge
0
InChI
InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1
InChIKey
KGMBPSVUBJAAEN-OAHLLOKOSA-N
Canonic Smiles
CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O
Isomeric Smiles
OP(=O)(O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC
Calculated Properties
JChem
Acid pKa
1.7938627
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.158969
LogD (pH = 7.4)
-2.8347628
Log P
0.21800163
Molar Refractivity
109.4755
Polarizability
43.363216
Polar Surface Area
162.26
Rotatable Bonds
16
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.52
LOG S
-3.32
Solubility (Water)
2.20e-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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