Molecule
ID:80323
General Information
Molecular Formula
C₂₃H₁₇N₂OPS
Molecular Mass
400.432641
Exact Mass
400.0799208
Charge
0
InChI
InChI=1S/C23H17N2OPS/c24-16-21(23-25-22(26)17-28-23)27(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,17H2
InChIKey
KOHDWIUZQRMDCS-UHFFFAOYSA-N
Canonic Smiles
N#CC(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1=NC(=O)CS1
Isomeric Smiles
N1=C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C#N)SCC1=O
Calculated Properties
JChem
Acid pKa
12.493349
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.784
LogD (pH = 7.4)
6.7839966
Log P
6.784
Molar Refractivity
115.0202
Polarizability
44.672245
Polar Surface Area
53.22
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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