Molecule

ID:35045

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₆S
Molecular Mass
313.28654
Exact Mass
313.03685609
Charge
0
InChI
InChI=1S/C11H11N3O6S/c15-9(16)3-4-12-21(19,20)6-1-2-7-8(5-6)14-11(18)10(17)13-7/h1-2,5,12H,3-4H2,(H,13,17)(H,14,18)(H,15,16)
InChIKey
IRFHBOCCXMENGZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
Isomeric Smiles
S(=O)(=O)(c1cc2[nH]c(=O)c(=O)[nH]c2cc1)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1743202
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.1250947
LogD (pH = 7.4)
-4.2756004
Log P
-0.8236907
Molar Refractivity
72.7738
Polarizability
27.293133
Polar Surface Area
141.67
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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