Molecule

ID:127527

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₂O₅S
Molecular Mass
250.27216
Exact Mass
250.06234256
Charge
0
InChI
InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)
InChIKey
RITKHVBHSGLULN-UHFFFAOYSA-N
Canonic Smiles
SCC(C(=O)O)NC(=O)CCC(C(=O)O)N
Isomeric Smiles
NC(CCC(=O)NC(CS)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9098868
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-5.405266
LogD (pH = 7.4)
-6.9601502
Log P
-3.772327
Molar Refractivity
56.3114
Polarizability
22.505947
Polar Surface Area
129.72
Rotatable Bonds
7
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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