Molecule
ID:17687
General Information
Molecular Formula
C₁₁H₁₁N₅S
Molecular Mass
245.30354
Exact Mass
245.07351638
Charge
0
InChI
InChI=1S/C11H11N5S/c1-2-9-13-14-11-16(9)15-10(17-11)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3
InChIKey
XMWXVAHGFYPRRS-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc2n1nc(s2)c1ccccc1N
Isomeric Smiles
n12c(sc(n2)c2c(cccc2)N)nnc1CC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6915995
LogD (pH = 7.4)
1.6918962
Log P
1.6919
Molar Refractivity
100.6949
Polarizability
25.259333
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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