Molecule

ID:62973

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₅S
Molecular Mass
275.37258
Exact Mass
275.12046657
Charge
0
InChI
InChI=1S/C13H17N5S/c1-9-16-11(10-3-2-4-14-8-10)7-12(17-9)18-13-15-5-6-19-13/h5-7,10,14H,2-4,8H2,1H3,(H,15,16,17,18)
InChIKey
IXFZALAZQYBHEF-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Nc2nccs2)cc(n1)C1CCCNC1
Isomeric Smiles
c1(Nc2nccs2)nc(nc(c1)C1CNCCC1)C
Calculated Properties
JChem
Acid pKa
9.233582
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2003253
LogD (pH = 7.4)
-0.1250226
Log P
1.3518294
Molar Refractivity
75.6972
Polarizability
28.742716
Polar Surface Area
62.73
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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