Molecule

ID:38580

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₄S
Molecular Mass
257.3061
Exact Mass
257.07217897
Charge
0
InChI
InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey
VJYLMXXKPBZDHN-QMMMGPOBSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](c1cscc1)C(=O)O
Isomeric Smiles
c1scc(c1)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.182342
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7260821
LogD (pH = 7.4)
-0.9839003
Log P
2.0614932
Molar Refractivity
62.3401
Polarizability
24.402925
Polar Surface Area
75.63
Rotatable Bonds
5
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
References
Bioactivity
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