Molecule
ID:80915
General Information
Molecular Formula
C₂₀H₂₅N₂O₂PS
Molecular Mass
388.463461
Exact Mass
388.13743568
Charge
0
InChI
InChI=1S/C20H25N2O2PS/c23-25(18-8-3-1-4-9-18,19-10-5-2-6-11-19)20(26)21-12-7-13-22-14-16-24-17-15-22/h1-6,8-11H,7,12-17H2,(H,21,26)
InChIKey
RCVQXMZDYFFIIZ-UHFFFAOYSA-N
Canonic Smiles
S=C(P(=O)(c1ccccc1)c1ccccc1)NCCCN1CCOCC1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
10.764215
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.597969
LogD (pH = 7.4)
3.2057512
Log P
3.2232
Molar Refractivity
111.4807
Polarizability
44.15256
Polar Surface Area
41.57
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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