Molecule

ID:2825

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀N₂O₉S
Molecular Mass
464.4458
Exact Mass
464.08895123
Charge
0
InChI
InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1
InChIKey
LBAHOXPDTNUYCX-INIZCTEOSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)C)NC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)O
Isomeric Smiles
CC(=O)[C@H](CC(=O)O)NC(=O)c1ccc(cc1)CNS(=O)(=O)c1cc(c(cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.420936
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-3.225354
LogD (pH = 7.4)
-5.4002194
Log P
1.3403208
Molar Refractivity
111.1024
Polarizability
42.856735
Polar Surface Area
187.17
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.53
LOG S
-4.22
Solubility (Water)
2.78e-02 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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