Molecule

ID:117262

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂S
Molecular Mass
201.24614
Exact Mass
201.05719761
Charge
0
InChI
InChI=1S/C7H11N3O2S/c1-12-3-2-9-6(11)5-4-13-7(8)10-5/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)
InChIKey
GQKCMGVSYSWBBT-UHFFFAOYSA-N
Canonic Smiles
COCCNC(=O)c1csc(n1)N
Isomeric Smiles
c1(nc(sc1)N)C(=O)NCCOC
Calculated Properties
JChem
Acid pKa
14.683527
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.0995456
LogD (pH = 7.4)
-0.09944745
Log P
-0.09944618
Molar Refractivity
50.0867
Polarizability
18.442717
Polar Surface Area
77.24
Rotatable Bonds
4
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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