Molecule

ID:38856

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₇S
Molecular Mass
269.2722
Exact Mass
269.05692283
Charge
0
InChI
InChI=1S/C8H15NO7S/c1-8(2,3)16-7(12)9-5(6(10)11)4-17(13,14)15/h5H,4H2,1-3H3,(H,9,12)(H,10,11)(H,13,14,15)/t5-/m0/s1
InChIKey
OBDTYOCDTWYTGV-YFKPBYRVSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)CS(=O)(=O)O
Isomeric Smiles
[C@H](CS(=O)(=O)O)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
-1.0679505
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.982113
LogD (pH = 7.4)
-6.2255764
Log P
-0.42313117
Molar Refractivity
55.308
Polarizability
22.886705
Polar Surface Area
130.0
Rotatable Bonds
6
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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