Molecule

ID:122761

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O₂S
Molecular Mass
228.27148
Exact Mass
228.06809664
Charge
0
InChI
InChI=1S/C8H12N4O2S/c1-3-14-6(13)5-4(2)11-8(15-5)12-7(9)10/h3H2,1-2H3,(H4,9,10,11,12)
InChIKey
HYYMOZMJVDQRAO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)NC(=N)N
Isomeric Smiles
c1(sc(nc1C)NC(=N)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.7173488
LogD (pH = 7.4)
0.70316267
Log P
0.91437614
Molar Refractivity
68.023
Polarizability
21.128315
Polar Surface Area
101.09
Rotatable Bonds
4
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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