Molecule

ID:80909

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀NO₂PS
Molecular Mass
333.384961
Exact Mass
333.09523652
Charge
0
InChI
InChI=1S/C17H20NO2PS/c1-20-14-8-13-18-17(22)21(19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H,18,22)
InChIKey
KTJDSWROXJUZPA-UHFFFAOYSA-N
Canonic Smiles
COCCCNC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCCOC
Calculated Properties
JChem
Acid pKa
10.763289
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.421884
LogD (pH = 7.4)
3.4217117
Log P
3.4219
Molar Refractivity
95.4306
Polarizability
37.828976
Polar Surface Area
38.33
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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