Molecule

ID:4138

General Information
Structure
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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-CAVRMKNVSA-N
Canonic Smiles
CO[C@@]1(NC(=O)C(c2ccc(cc2)O)C(=O)O)C(=O)N2[C@@H]1OCC(=C2C(=O)O)CSc1nnnn1C
Isomeric Smiles
S(CC1=C(N2[C@H](OC1)[C@](OC)(NC(=O)C(c1ccc(O)cc1)C(=O)O)C2=O)C(=O)O)c1n(nnn1)C
Calculated Properties
JChem
LogD (pH = 7.4)
-6.72
LogD (pH = 5.5)
-4.43
Log P
0.17
Rotatable Bonds
9
H Donor
4
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
2.81
Polar Surface Area
206.30
Polarizability
48.38
Molar Refractivity
133.70
LOG S
-3.10
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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