Molecule

ID:41793

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₃S
Molecular Mass
243.28282
Exact Mass
243.06776229
Charge
0
InChI
InChI=1S/C9H13N3O3S/c1-14-8(13)6-7(10)11-9(16-6)12-2-4-15-5-3-12/h2-5,10H2,1H3
InChIKey
XRMLHYZIBUGVNR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(nc1N)N1CCOCC1
Isomeric Smiles
n1c(sc(c1N)C(=O)OC)N1CCOCC1
Calculated Properties
JChem
Acid pKa
16.61434
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7572681
LogD (pH = 7.4)
1.7572799
Log P
1.75728
Molar Refractivity
61.0661
Polarizability
22.3039
Polar Surface Area
77.68
Rotatable Bonds
3
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
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References
Bioactivity
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