Molecule

ID:13528

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃O₂S
Molecular Mass
189.23544
Exact Mass
189.05719761
Charge
0
InChI
InChI=1S/C6H11N3O2S/c10-5(11)1-2-9-3-7-6(12)8-4-9/h1-4H2,(H,10,11)(H2,7,8,12)
InChIKey
OHELLDVEWGGEHW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CNC(=S)NC1
Isomeric Smiles
N1C(=S)NCN(C1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.7895103
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.1049551
LogD (pH = 7.4)
-2.8711696
Log P
-0.4597218
Molar Refractivity
47.38
Polarizability
18.840054
Polar Surface Area
64.6
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
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Molecule Details
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References
Bioactivity
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