Molecule

ID:85105

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀NO₂PS₂
Molecular Mass
329.417861
Exact Mass
329.06730752
Charge
0
InChI
InChI=1S/C14H20NO2PS2/c1-14(2,3)12-13(19)15(4)18(16,20-12)11-8-6-10(17-5)7-9-11/h6-9,12H,1-5H3
InChIKey
HMXWKZXUIKGSQK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)P1(=O)SC(C(=S)N1C)C(C)(C)C
Isomeric Smiles
P1(=O)(c2ccc(cc2)OC)N(C(=S)C(S1)C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
19.395653
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7312
LogD (pH = 7.4)
3.7312
Log P
3.7312
Molar Refractivity
89.9526
Polarizability
35.938965
Polar Surface Area
29.54
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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