Molecule

ID:80810

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀NOPS
Molecular Mass
365.428361
Exact Mass
365.1003219
Charge
0
InChI
InChI=1S/C21H20NOPS/c1-16-13-14-20(17(2)15-16)22-21(25)24(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3,(H,22,25)
InChIKey
AIQNKMNTYRYAAB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)NC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
5.4235196
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.2986317
LogD (pH = 7.4)
5.1619544
Log P
6.6273
Molar Refractivity
111.1625
Polarizability
42.9401
Polar Surface Area
29.1
Rotatable Bonds
4
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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