Molecule

ID:83264

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂NOPS
Molecular Mass
379.454941
Exact Mass
379.11597196
Charge
0
InChI
InChI=1S/C22H22NOPS/c1-3-18-12-10-11-17(2)21(18)23-22(26)25(24,19-13-6-4-7-14-19)20-15-8-5-9-16-20/h4-16H,3H2,1-2H3,(H,23,26)
InChIKey
BJUUFXWLHFUUDQ-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1CC)C
Calculated Properties
JChem
Acid pKa
5.383288
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.673762
LogD (pH = 7.4)
5.5467753
Log P
7.0236
Molar Refractivity
115.7635
Polarizability
44.786846
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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