Molecule

ID:62130

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₅S
Molecular Mass
252.28804
Exact Mass
252.07799262
Charge
0
InChI
InChI=1S/C8H16N2O5S/c1-9(2)16(13,14)10-3-4-15-6-7(5-10)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)
InChIKey
BTRCAYVGHYJXPR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1COCCN(C1)S(=O)(=O)N(C)C
Isomeric Smiles
S(=O)(=O)(N1CC(C(=O)O)COCC1)N(C)C
Calculated Properties
JChem
Acid pKa
3.8147085
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.3359096
LogD (pH = 7.4)
-4.9034157
Log P
-1.647787
Molar Refractivity
56.3438
Polarizability
22.99191
Polar Surface Area
87.15
Rotatable Bonds
1
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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