Molecule

ID:59128

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₃S
Molecular Mass
243.28282
Exact Mass
243.06776229
Charge
0
InChI
InChI=1S/C9H13N3O3S/c1-3-4-5(2)7-11-12-9(16-7)10-6(13)8(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,12,13)
InChIKey
DCVXDGUTJDOPEU-UHFFFAOYSA-N
Canonic Smiles
CCCC(c1nnc(s1)NC(=O)C(=O)O)C
Isomeric Smiles
s1c(NC(=O)C(=O)O)nnc1C(CCC)C
Calculated Properties
JChem
Acid pKa
1.8489836
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4053513
LogD (pH = 7.4)
-1.6401545
Log P
1.8855706
Molar Refractivity
60.3645
Polarizability
21.974186
Polar Surface Area
92.18
Rotatable Bonds
5
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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