Molecule

ID:38876

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃NO₄S
Molecular Mass
277.38032
Exact Mass
277.13477922
Charge
0
InChI
InChI=1S/C12H23NO4S/c1-11(2,3)17-10(16)13-8(9(14)15)7-18-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m1/s1
InChIKey
OGARKMDCQCLMCS-MRVPVSSYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(=O)O)CSC(C)(C)C
Isomeric Smiles
[C@@H](CSC(C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.15714
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.73224366
LogD (pH = 7.4)
-0.9705832
Log P
2.091573
Molar Refractivity
71.7008
Polarizability
28.363802
Polar Surface Area
75.63
Rotatable Bonds
7
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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