Molecule

ID:31325

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₂S
Molecular Mass
278.33016
Exact Mass
278.08374671
Charge
0
InChI
InChI=1S/C12H14N4O2S/c1-3-16-6-9(8(2)15-16)10-4-5-13-12(14-10)19-7-11(17)18/h4-6H,3,7H2,1-2H3,(H,17,18)
InChIKey
FVRYVZASXASYBW-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1)c1ccnc(n1)SCC(=O)O)C
Isomeric Smiles
c1(c(nn(c1)CC)C)c1nc(ncc1)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4673111
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6205301
LogD (pH = 7.4)
-1.9316964
Log P
1.2002485
Molar Refractivity
84.6671
Polarizability
28.951462
Polar Surface Area
80.9
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
No Data Available
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Molecule Details
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References
Bioactivity
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