Molecule

ID:129146

General Information
Structure
MolImage
Molecular Formula
C₉H₂₀NO₃PS₂
Molecular Mass
285.363761
Exact Mass
285.06222214
Charge
0
InChI
InChI=1S/C9H20NO3PS2/c1-5-12-14(15,13-6-2)16-7-9(11)10-8(3)4/h8H,5-7H2,1-4H3,(H,10,11)
InChIKey
QTXHFDHVLBDJIO-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(SCC(=O)NC(C)C)OCC
Isomeric Smiles
O=C(NC(C)C)CSP(=S)(OCC)OCC
Calculated Properties
JChem
Acid pKa
15.884707
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8286592
LogD (pH = 7.4)
1.8286592
Log P
1.8286592
Molar Refractivity
74.0011
Polarizability
29.710503
Polar Surface Area
47.56
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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