Molecule

ID:129235

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₈S
Molecular Mass
342.2814
Exact Mass
342.01578629
Charge
0
InChI
InChI=1S/C12H10N2O8S/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
DJSXNILVACEBLP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(sc(c1CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O
Isomeric Smiles
OC(=O)CN(CC(=O)O)c1c(C#N)c(CC(=O)O)c(s1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6335572
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-10.073735
LogD (pH = 7.4)
-13.106741
Log P
0.26756102
Molar Refractivity
72.991
Polarizability
27.494787
Polar Surface Area
176.23
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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