Molecule

ID:39123

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₄S
Molecular Mass
233.2847
Exact Mass
233.07217897
Charge
0
InChI
InChI=1S/C9H15NO4S/c1-9(2,3)14-8(13)10-4-5-15-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
InChIKey
HYAXPNDMEODKHI-LURJTMIESA-N
Canonic Smiles
O=C(N1CCS[C@H]1C(=O)O)OC(C)(C)C
Isomeric Smiles
S1[C@H](N(CC1)C(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6502552
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5676836
LogD (pH = 7.4)
-2.0456643
Log P
1.2791705
Molar Refractivity
55.9837
Polarizability
22.183125
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
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Molecule Details
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References
Bioactivity
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