Molecule

ID:13068

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅S
Molecular Mass
299.34278
Exact Mass
299.08274365
Charge
0
InChI
InChI=1S/C13H17NO5S/c15-12(14-9-3-4-20(18,19)6-9)10-7-1-2-8(5-7)11(10)13(16)17/h1-2,7-11H,3-6H2,(H,14,15)(H,16,17)
InChIKey
XIRXKFDSWCTJQG-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C2C=CC(C1C(=O)O)C2)NC1CCS(=O)(=O)C1
Isomeric Smiles
O=C(C1C(C2C=CC1C2)C(=O)O)NC1CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
3.8481808
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.0421946
LogD (pH = 7.4)
-4.62608
Log P
-1.38646
Molar Refractivity
71.1663
Polarizability
28.292782
Polar Surface Area
100.54
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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