Molecule

ID:52204

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈N₄S
Molecular Mass
202.32032
Exact Mass
202.1252176
Charge
0
InChI
InChI=1S/C8H18N4S/c9-11-8(13)10-4-7-12-5-2-1-3-6-12/h1-7,9H2,(H2,10,11,13)
InChIKey
ZGBPPUPQXGCBLN-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCCN1CCCCC1
Isomeric Smiles
NNC(=S)NCCN1CCCCC1
Calculated Properties
JChem
Acid pKa
13.976431
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-2.4517035
LogD (pH = 7.4)
-0.67936367
Log P
0.32224676
Molar Refractivity
60.6754
Polarizability
23.404356
Polar Surface Area
53.32
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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