Molecule

ID:127450

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₁NO₅S
Molecular Mass
389.38074
Exact Mass
389.03579346
Charge
0
InChI
InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)26-19-9-13(24)3-6-16(19)21(15)17-7-11(22-10-28)1-4-14(17)20(25)27-21/h1-9,23-24H
InChIKey
GTQFZXYECNSNNC-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)O)O
Isomeric Smiles
S=C=Nc1cc2c(C(=O)OC32c2ccc(O)cc2Oc2cc(O)ccc32)cc1
Calculated Properties
JChem
Acid pKa
8.719012
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.901907
LogD (pH = 7.4)
4.881711
Log P
4.9021683
Molar Refractivity
108.283
Polarizability
40.097576
Polar Surface Area
88.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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