Molecule

ID:80910

General Information
Structure
Molecular Formula
C₂₀H₁₈NOPS₂
Molecular Mass
383.466781
Exact Mass
383.05674283
Charge
0
InChI
InChI=1S/C20H18NOPS2/c1-25-19-14-8-9-16(15-19)21-20(24)23(22,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3,(H,21,24)
InChIKey
QHQFPBUUDJGNTA-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc(c1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(ccc1)SC
Calculated Properties
JChem
Acid pKa
5.3294063
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.968754
LogD (pH = 7.4)
4.857133
Log P
6.3482
Molar Refractivity
113.839
Polarizability
44.281754
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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