Molecule

ID:14741

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅S
Molecular Mass
245.25234
Exact Mass
245.03579346
Charge
0
InChI
InChI=1S/C9H11NO5S/c1-15-7-2-4-8(5-3-7)16(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
YMPHCYPWPATWRU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)NCC(=O)O
Isomeric Smiles
c1(S(=O)(=O)NCC(=O)O)ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
2.5810544
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.7009776
LogD (pH = 7.4)
-3.3848004
Log P
0.12326469
Molar Refractivity
55.6604
Polarizability
22.468996
Polar Surface Area
92.7
Rotatable Bonds
4
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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