Molecule

ID:30267

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₅S
Molecular Mass
237.2734
Exact Mass
237.06709359
Charge
0
InChI
InChI=1S/C8H15NO5S/c1-2-5(8(11)12)9-6-3-15(13,14)4-7(6)10/h5-7,9-10H,2-4H2,1H3,(H,11,12)
InChIKey
BSZFUFJEQWHURV-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)NC1CS(=O)(=O)CC1O
Isomeric Smiles
S1(=O)(=O)CC(C(C1)O)NC(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
1.240638
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.0040455
LogD (pH = 7.4)
-4.035471
Log P
-4.003802
Molar Refractivity
51.0304
Polarizability
21.756826
Polar Surface Area
103.7
Rotatable Bonds
4
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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