Molecule
ID:17746
General Information
Molecular Formula
C₁₂H₁₃N₅S
Molecular Mass
259.33012
Exact Mass
259.08916644
Charge
0
InChI
InChI=1S/C12H13N5S/c1-2-10-14-15-12-17(10)16-11(18-12)9-5-3-8(7-13)4-6-9/h3-6H,2,7,13H2,1H3
InChIKey
AJJJOLBNHUDSAC-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc2n1nc(s2)c1ccc(cc1)CN
Isomeric Smiles
n12c(sc(n1)c1ccc(cc1)CN)nnc2CC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.715839
LogD (pH = 7.4)
-0.37311435
Log P
1.5923
Molar Refractivity
104.4679
Polarizability
27.473036
Polar Surface Area
69.1
Rotatable Bonds
3
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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