Molecule

ID:85899

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₄S
Molecular Mass
247.27152
Exact Mass
247.06267691
Charge
0
InChI
InChI=1S/C8H13N3O4S/c1-3-14-6(12)5(7(13)15-4-2)10-11-8(9)16/h3-4H2,1-2H3,(H3,9,11,16)
InChIKey
IFAOZPBVNHQZEF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=NNC(=S)N)C(=O)OCC
Isomeric Smiles
N(=C(C(=O)OCC)C(=O)OCC)NC(=S)N
Calculated Properties
JChem
Acid pKa
11.30718
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4770701
LogD (pH = 7.4)
1.4770496
Log P
1.477075
Molar Refractivity
60.4106
Polarizability
23.543413
Polar Surface Area
103.01
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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