Molecule

ID:71894

General Information
Structure
Molecular Formula
C₈H₁₂N₆S
Molecular Mass
224.28608
Exact Mass
224.08441541
Charge
0
InChI
InChI=1S/C8H12N6S/c1-5-3-6(2)13(12-5)4-7-10-11-8(15)14(7)9/h3H,4,9H2,1-2H3,(H,11,15)
InChIKey
URMQVUJGFWDGNN-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)Cc1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1Cn1nc(cc1C)C)S)N
Calculated Properties
JChem
Acid pKa
7.5204887
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.74400306
LogD (pH = 7.4)
-0.97021776
Log P
-0.7373866
Molar Refractivity
75.1911
Polarizability
22.199364
Polar Surface Area
74.55
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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