Molecule

ID:38540

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₄S
Molecular Mass
271.33268
Exact Mass
271.08782903
Charge
0
InChI
InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKey
OJLISTAWQHSIHL-SECBINFHSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccs1
Isomeric Smiles
[C@@H](Cc1cccs1)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.356636
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3108634
LogD (pH = 7.4)
-0.43845257
Log P
2.4825938
Molar Refractivity
66.9896
Polarizability
26.229738
Polar Surface Area
75.63
Rotatable Bonds
6
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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