Molecule

ID:17527

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₄S
Molecular Mass
198.28856
Exact Mass
198.09391747
Charge
0
InChI
InChI=1S/C8H14N4S/c9-8-11-10-7(13-8)3-6-12-4-1-2-5-12/h1-6H2,(H2,9,11)
InChIKey
QNKZCBMXVDBJOA-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCN1CCCC1
Isomeric Smiles
c1(CCN2CCCC2)nnc(s1)N
Calculated Properties
JChem
Acid pKa
14.9747715
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.5941715
LogD (pH = 7.4)
-0.83894473
Log P
0.26098937
Molar Refractivity
55.673
Polarizability
20.170214
Polar Surface Area
55.04
Rotatable Bonds
3
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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