Molecule

ID:57794

General Information
Structure
Molecular Formula
C₈H₁₂N₄O₃S
Molecular Mass
244.27088
Exact Mass
244.06301126
Charge
0
InChI
InChI=1S/C8H12N4O3S/c1-2-5-11-12-8(16-5)10-7(15)6(14)9-3-4-13/h13H,2-4H2,1H3,(H,9,14)(H,10,12,15)
InChIKey
HZDOBUGVJYWLAP-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)C(=O)Nc1nnc(s1)CC
Isomeric Smiles
c1(sc(nn1)CC)NC(=O)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
9.692258
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.81994915
LogD (pH = 7.4)
-0.8220169
Log P
-0.81992155
Molar Refractivity
59.5992
Polarizability
21.499231
Polar Surface Area
104.21
Rotatable Bonds
5
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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