Molecule

ID:12544

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃O₂S
Molecular Mass
175.20886
Exact Mass
175.04154754
Charge
0
InChI
InChI=1S/C5H9N3O2S/c9-4(10)1-8-2-6-5(11)7-3-8/h1-3H2,(H,9,10)(H2,6,7,11)
InChIKey
AVMZRGSRFTWNMK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CNC(=S)NC1
Isomeric Smiles
N1C(=S)NCN(C1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.4422426
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.5826819
LogD (pH = 7.4)
-3.3432708
Log P
-0.4813074
Molar Refractivity
42.6806
Polarizability
17.011772
Polar Surface Area
64.6
Rotatable Bonds
2
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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