Molecule

ID:64104

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆NO₃PS
Molecular Mass
249.267001
Exact Mass
249.05885101
Charge
0
InChI
InChI=1S/C9H16NO3PS/c1-4-12-14(11,13-5-2)6-9-7-15-8(3)10-9/h7H,4-6H2,1-3H3
InChIKey
HEMJMIICMXSNBL-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(Cc1csc(n1)C)OCC
Isomeric Smiles
P(=O)(Cc1nc(sc1)C)(OCC)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.342814
LogD (pH = 7.4)
1.3438622
Log P
1.3438755
Molar Refractivity
59.7507
Polarizability
23.84093
Polar Surface Area
48.42
Rotatable Bonds
6
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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