Molecule

ID:3942

General Information
Structure
Molecular Formula
C₂₀H₂₀N₆O₉S
Molecular Mass
520.4726
Exact Mass
520.10124725
Charge
0
InChI
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1
InChIKey
JWCSIUVGFCSJCK-LIUKBUMOSA-N
Canonic Smiles
CO[C@@]1(NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O)C(=O)N2[C@@H]1OCC(=C2C(=O)O)CSc1nnnn1C
Isomeric Smiles
CO[C@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)[C@H]2OCC(=C(N2C1=O)C(=O)O)CSc1nnnn1C
Calculated Properties
JChem
Acid pKa
2.920229
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
-4.256628
LogD (pH = 7.4)
-6.684071
Log P
0.17177607
Molar Refractivity
133.7041
Polarizability
46.10878
Polar Surface Area
206.3
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.22
LOG S
-2.84
Solubility (Water)
7.51e-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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