Molecule

ID:130742

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₄NaO₈S
Molecular Mass
446.36707
Exact Mass
446.05082874
Charge
0
InChI
InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-1/b19-9-;/t10-,14-;/m1./s1
InChIKey
URDOHUPGIOGTKV-JTBFTWTJSA-M
Canonic Smiles
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N)/c1ccco1.[Na+]
Isomeric Smiles
CO/N=C(/c1ccco1)\C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.14945
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-3.2276237
LogD (pH = 7.4)
-4.356998
Log P
-0.9029735
Molar Refractivity
108.0029
Polarizability
37.184486
Polar Surface Area
176.59
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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