Molecule

ID:53301

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c1-13(2,3)18-12(17)14-5-4-9-8(7-14)6-10(19-9)11(15)16/h6H,4-5,7H2,1-3H3,(H,15,16)
InChIKey
VYACEHZLOWZZEV-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1)cc(s2)C(=O)O)OC(C)(C)C
Isomeric Smiles
C1Cc2c(CN1C(=O)OC(C)(C)C)cc(s2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3314466
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.40460786
LogD (pH = 7.4)
-0.86166817
Log P
2.55758
Molar Refractivity
71.6513
Polarizability
27.338062
Polar Surface Area
66.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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