Molecule
ID:17688
General Information
Molecular Formula
C₁₂H₁₃N₅S
Molecular Mass
259.33012
Exact Mass
259.08916644
Charge
0
InChI
InChI=1S/C12H13N5S/c1-3-10-14-15-12-17(10)16-11(18-12)8-5-4-6-9(13)7(8)2/h4-6H,3,13H2,1-2H3
InChIKey
JYGYVJGKVKTAIH-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc2n1nc(s2)c1cccc(c1C)N
Isomeric Smiles
n12c(sc(n1)c1c(c(ccc1)N)C)nnc2CC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.156687
LogD (pH = 7.4)
2.1590695
Log P
2.1591
Molar Refractivity
105.7361
Polarizability
27.020515
Polar Surface Area
69.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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