Molecule

ID:14201

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₅S
Molecular Mass
267.25786
Exact Mass
267.02014339
Charge
0
InChI
InChI=1S/C11H9NO5S/c13-7-3-1-6(2-4-7)12-10(16)8(5-9(14)15)18-11(12)17/h1-4,8,13H,5H2,(H,14,15)
InChIKey
JORLYHNABIENJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1SC(=O)N(C1=O)c1ccc(cc1)O
Isomeric Smiles
N1(c2ccc(cc2)O)C(=O)C(SC1=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3964858
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.8638275
LogD (pH = 7.4)
-2.188448
Log P
1.2272573
Molar Refractivity
62.7241
Polarizability
24.45263
Polar Surface Area
94.91
Rotatable Bonds
3
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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