Molecule

ID:30088

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₄S₂
Molecular Mass
218.34286
Exact Mass
218.06598847
Charge
0
InChI
InChI=1S/C7H14N4S2/c1-11(2)4-3-5-12-7-10-9-6(8)13-7/h3-5H2,1-2H3,(H2,8,9)
InChIKey
RROQWVYFDYMUJL-UHFFFAOYSA-N
Canonic Smiles
CN(CCCSc1nnc(s1)N)C
Isomeric Smiles
s1c(nnc1N)SCCCN(C)C
Calculated Properties
JChem
Acid pKa
14.496142
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3695295
LogD (pH = 7.4)
-0.8407463
Log P
0.8909094
Molar Refractivity
60.7288
Polarizability
22.215765
Polar Surface Area
55.04
Rotatable Bonds
5
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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