Molecule

ID:118830

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₉O₄PS₂
Molecular Mass
392.513521
Exact Mass
392.12448804
Charge
0
InChI
InChI=1S/C17H29O4PS2/c1-5-19-22(18,20-6-2)16-9-8-15(21-16)17(11-10-14(3)4)23-12-7-13-24-17/h8-9,14H,5-7,10-13H2,1-4H3
InChIKey
TXNMRQJJEMROQB-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(c1ccc(o1)C1(SCCCS1)CCC(C)C)OCC
Isomeric Smiles
c1(P(=O)(OCC)OCC)oc(C2(SCCCS2)CCC(C)C)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.9281
LogD (pH = 7.4)
4.9281
Log P
4.9281
Molar Refractivity
102.9902
Polarizability
41.202625
Polar Surface Area
48.67
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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