Molecule

ID:4491

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁N₂O₆PS
Molecular Mass
482.530101
Exact Mass
482.16404435
Charge
0
InChI
InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
InChIKey
CTQDLSDUHUFBQW-LEWJYISDSA-N
Canonic Smiles
NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)CCc1ccccc1)O
Isomeric Smiles
c1ccccc1CCS(=O)(=O)N[C@@H](C(C)C)[P@@](=O)(O)C[C@H](C(=O)O)c1cc(ccc1)CN
Calculated Properties
JChem
Acid pKa
1.5163069
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.84475034
LogD (pH = 7.4)
-2.5615299
Log P
0.6869035
Molar Refractivity
123.8102
Polarizability
49.44918
Polar Surface Area
146.79
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.57
LOG S
-3.21
Solubility (Water)
2.98e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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