Molecule
ID:13944
General Information
Molecular Formula
C₇H₁₁N₃S
Molecular Mass
169.24734
Exact Mass
169.06736837
Charge
0
InChI
InChI=1S/C7H11N3S/c8-7-10-9-6(11-7)5-3-1-2-4-5/h5H,1-4H2,(H2,8,10)
InChIKey
MGSBORAJOCQFOK-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)C1CCCC1
Isomeric Smiles
c1(C2CCCC2)sc(nn1)N
Calculated Properties
JChem
Acid pKa
14.979205
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3955954
LogD (pH = 7.4)
1.395614
Log P
1.3956143
Molar Refractivity
46.6048
Polarizability
16.81085
Polar Surface Area
51.8
Rotatable Bonds
1
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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