Molecule

ID:35069

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₄S
Molecular Mass
259.28222
Exact Mass
259.06267691
Charge
0
InChI
InChI=1S/C9H13N3O4S/c13-9(14)7-2-1-3-12(5-7)17(15,16)8-4-10-6-11-8/h4,6-7H,1-3,5H2,(H,10,11)(H,13,14)
InChIKey
VHXSXLGCRWLSBA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)c1c[nH]cn1
Isomeric Smiles
S(=O)(=O)(c1nc[nH]c1)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.6375816
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.354994
LogD (pH = 7.4)
-3.670711
Log P
-0.70512944
Molar Refractivity
59.5055
Polarizability
23.467417
Polar Surface Area
103.36
Rotatable Bonds
2
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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