Molecule

ID:13072

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₅S
Molecular Mass
296.29908
Exact Mass
296.04669249
Charge
0
InChI
InChI=1S/C12H12N2O5S/c15-5-12(6-16)10(19)14-11(20-12)13-8-3-1-7(2-4-8)9(17)18/h1-4,15-16H,5-6H2,(H,17,18)(H,13,14,19)
InChIKey
XHMVPBDCSHQQQC-UHFFFAOYSA-N
Canonic Smiles
OCC1(CO)SC(=NC1=O)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
c1c(ccc(c1)C(=O)O)NC1=NC(=O)C(S1)(CO)CO
Calculated Properties
JChem
Acid pKa
4.6061783
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.85567874
LogD (pH = 7.4)
-2.6319084
Log P
0.08933155
Molar Refractivity
73.4026
Polarizability
27.550087
Polar Surface Area
119.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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