Molecule

ID:70515

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₈SSr₂
Molecular Mass
517.5214
Exact Mass
517.82701029
Charge
0
InChI
InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;
InChIKey
WJKLKWHUBHCSFS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(sc(c1CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O.[Sr].[Sr]
Isomeric Smiles
c1(c(c(c(s1)N(CC(=O)O)CC(=O)O)C#N)CC(=O)O)C(=O)O.[Sr].[Sr]
Calculated Properties
JChem
Acid pKa
2.8210318
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-7.069229
LogD (pH = 7.4)
-12.690591
Log P
0.26756102
Molar Refractivity
72.991
Polarizability
27.494787
Polar Surface Area
176.23
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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