Molecule

ID:63805

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₆S
Molecular Mass
333.31594
Exact Mass
333.03070808
Charge
0
InChI
InChI=1S/C15H11NO6S/c1-16-23(21,22)10-6-9-11(15(20)14(10)19)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,16,19-20H,1H3
InChIKey
YLHYOGLQXCNPJN-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O
Isomeric Smiles
Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)NC)c1O
Calculated Properties
JChem
Acid pKa
5.448743
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.4691993
LogD (pH = 7.4)
0.13141705
Log P
1.7912823
Molar Refractivity
82.1674
Polarizability
31.73595
Polar Surface Area
120.77
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
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Molecule Details
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References
Bioactivity
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