Molecule

ID:71889

General Information
Structure
Molecular Formula
C₈H₁₂N₆S
Molecular Mass
224.28608
Exact Mass
224.08441541
Charge
0
InChI
InChI=1S/C8H12N6S/c1-4(2)5-3-6(11-10-5)7-12-13-8(15)14(7)9/h3-4H,9H2,1-2H3,(H,10,11)(H,13,15)
InChIKey
NQPAUYKGSGSKCF-UHFFFAOYSA-N
Canonic Smiles
CC(c1n[nH]c(c1)c1nnc(n1N)S)C
Isomeric Smiles
n1(c(nnc1c1cc(n[nH]1)C(C)C)S)N
Calculated Properties
JChem
Acid pKa
7.725023
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.3273571
LogD (pH = 7.4)
0.16941991
Log P
0.33002996
Molar Refractivity
75.0663
Polarizability
23.007648
Polar Surface Area
85.41
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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