Molecule

ID:5628

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁NO₉S
Molecular Mass
393.32484
Exact Mass
393.01545194
Charge
0
InChI
InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
InChIKey
IXLBOIRSEDMRPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(C2=O)CC(=O)O
Isomeric Smiles
c12ccccc1c1C(=O)N(CC(=O)O)S(=O)(=O)c1c(C(=O)OCC(=O)O)c2
Calculated Properties
JChem
Acid pKa
2.4998167
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-4.658329
LogD (pH = 7.4)
-6.36646
Log P
0.6214099
Molar Refractivity
87.9357
Polarizability
35.31486
Polar Surface Area
155.35
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.69
LOG S
-3.63
Solubility (Water)
9.25e-02 g/l
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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