Molecule

ID:80913

General Information
Structure
Molecular Formula
C₂₁H₁₇N₂OPS
Molecular Mass
376.411241
Exact Mass
376.0799208
Charge
0
InChI
InChI=1S/C21H17N2OPS/c22-15-17-11-13-18(14-12-17)16-23-21(26)25(24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,16H2,(H,23,26)
InChIKey
SOMCWBGTZMCDMJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)CNC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCc1ccc(cc1)C#N
Calculated Properties
JChem
Acid pKa
10.652088
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1261806
LogD (pH = 7.4)
5.125958
Log P
5.1262
Molar Refractivity
109.8559
Polarizability
43.0583
Polar Surface Area
52.89
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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