Molecule

ID:84366

General Information
Structure
Molecular Formula
C₁₈H₂₃N₂O₄PS
Molecular Mass
394.424981
Exact Mass
394.11161486
Charge
0
InChI
InChI=1S/C18H23N2O4PS/c1-3-22-25(26,23-4-2)24-20-18(19)16-10-12-17(13-11-16)21-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H2,19,20)
InChIKey
IIHACFRMOCBPEL-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(O/N=C(/c1ccc(cc1)OCc1ccccc1)\N)OCC
Isomeric Smiles
P(=S)(O/N=C(/c1ccc(cc1)OCc1ccccc1)\N)(OCC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3812747
LogD (pH = 7.4)
4.394768
Log P
4.3949428
Molar Refractivity
107.4816
Polarizability
42.259754
Polar Surface Area
75.3
Rotatable Bonds
10
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
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References
Bioactivity
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