Molecule

ID:74630

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c1-13(2)10(12(16)17)14-11(19-13)8-5-4-7(18-3)6-9(8)15/h4-6,10-11,14-15H,1-3H3,(H,16,17)
InChIKey
AVOIFVFKIMECBF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)O)C1NC(C(S1)(C)C)C(=O)O
Isomeric Smiles
N1C(c2c(cc(cc2)OC)O)SC(C1C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
2.5089157
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.49582645
LogD (pH = 7.4)
-0.7902096
Log P
-0.4928764
Molar Refractivity
72.7169
Polarizability
28.90832
Polar Surface Area
78.79
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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