Molecule

ID:84343

General Information
Structure
Molecular Formula
C₂₁H₂₉N₂O₅PS₂
Molecular Mass
484.569121
Exact Mass
484.12555067
Charge
0
InChI
InChI=1S/C21H29N2O5PS2/c1-6-27-29(30,28-7-2)31-14-19(24)22-17-13-15(21(3,4)5)10-11-16(17)23-20(25)18-9-8-12-26-18/h8-13H,6-7,14H2,1-5H3,(H,22,24)(H,23,25)
InChIKey
WHMBXKJVKYYCAV-UHFFFAOYSA-N
Canonic Smiles
CCOP(=S)(SCC(=O)Nc1cc(ccc1NC(=O)c1ccco1)C(C)(C)C)OCC
Isomeric Smiles
P(=S)(SCC(=O)Nc1c(ccc(c1)C(C)(C)C)NC(=O)c1ccco1)(OCC)OCC
Calculated Properties
JChem
Acid pKa
9.728286
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.770008
LogD (pH = 7.4)
4.7680993
Log P
4.7700324
Molar Refractivity
132.9824
Polarizability
50.540237
Polar Surface Area
89.8
Rotatable Bonds
11
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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