Molecule

ID:113342

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈N₄S
Molecular Mass
202.32032
Exact Mass
202.1252176
Charge
0
InChI
InChI=1S/C8H18N4S/c1-11(2)4-3-5-12-6-9-8(13)10-7-12/h3-7H2,1-2H3,(H2,9,10,13)
InChIKey
ZTXHKEFNJGYORS-UHFFFAOYSA-N
Canonic Smiles
CN(CCCN1CNC(=S)NC1)C
Isomeric Smiles
C1(=S)NCN(CN1)CCCN(C)C
Calculated Properties
JChem
Acid pKa
11.669211
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.3027298
LogD (pH = 7.4)
-2.1545882
Log P
0.119313575
Molar Refractivity
59.4805
Polarizability
23.503916
Polar Surface Area
30.54
Rotatable Bonds
4
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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