Molecule

ID:80800

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂NOPS
Molecular Mass
379.454941
Exact Mass
379.11597196
Charge
0
InChI
InChI=1S/C22H22NOPS/c1-17(2)18-13-15-19(16-14-18)23-22(26)25(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3,(H,23,26)
InChIKey
ZQAGQWGGSMCEMY-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
5.4167285
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.5547156
LogD (pH = 7.4)
5.4195647
Log P
6.8869
Molar Refractivity
115.2709
Polarizability
44.864918
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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