Molecule

ID:80830

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀NOPS
Molecular Mass
353.417661
Exact Mass
353.1003219
Charge
0
InChI
InChI=1S/C20H20NOPS/c22-23(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20(24)21-19-14-15-11-12-16(19)13-15/h1-12,15-16,19H,13-14H2,(H,21,24)
InChIKey
FGUUHJBPQVYOOT-UHFFFAOYSA-N
Canonic Smiles
S=C(P(=O)(c1ccccc1)c1ccccc1)NC1CC2CC1C=C2
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC1C2C=CC(C1)C2
Calculated Properties
JChem
Acid pKa
10.645777
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.69248
LogD (pH = 7.4)
4.692254
Log P
4.6925
Molar Refractivity
104.2695
Polarizability
40.98974
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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