Molecule

ID:13013

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₅S
Molecular Mass
374.41092
Exact Mass
374.09364269
Charge
0
InChI
InChI=1S/C18H18N2O5S/c1-25-13-6-8-14(9-7-13)26(23,24)11-10-17-19-15-4-2-3-5-16(15)20(17)12-18(21)22/h2-9H,10-12H2,1H3,(H,21,22)
InChIKey
UBWQOFJFCGNGKT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)CCc1nc2c(n1CC(=O)O)cccc2
Isomeric Smiles
c12ccccc1nc(n2CC(=O)O)CCS(=O)(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.2151062
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.0942309
LogD (pH = 7.4)
-1.4579253
Log P
0.3477862
Molar Refractivity
94.9726
Polarizability
38.7814
Polar Surface Area
98.49
Rotatable Bonds
7
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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