Molecule

ID:115555

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₅OS₂
Molecular Mass
273.3783
Exact Mass
273.07180213
Charge
0
InChI
InChI=1S/C9H15N5OS2/c1-10-7(15)6-16-9-13-12-8(17-9)14-4-2-11-3-5-14/h11H,2-6H2,1H3,(H,10,15)
InChIKey
JNSFIWHDXBZXPY-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)CSc1nnc(s1)N1CCNCC1
Isomeric Smiles
c1(sc(nn1)SCC(=O)NC)N1CCNCC1
Calculated Properties
JChem
Acid pKa
14.693706
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.9756956
LogD (pH = 7.4)
-1.3410633
Log P
-0.09949259
Molar Refractivity
71.2298
Polarizability
26.446356
Polar Surface Area
70.15
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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