Molecule
ID:27716
General Information
Molecular Formula
C₆H₁₁N₃S
Molecular Mass
157.23664
Exact Mass
157.06736837
Charge
0
InChI
InChI=1S/C6H11N3S/c1-4(2)9-5(3)7-8-6(9)10/h4H,1-3H3,(H,8,10)
InChIKey
VASORQSEVCDPBL-UHFFFAOYSA-N
Canonic Smiles
CC(n1c(C)nnc1S)C
Isomeric Smiles
n1(c(nnc1C)S)C(C)C
Calculated Properties
JChem
Acid pKa
7.9290147
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.78982824
LogD (pH = 7.4)
0.6841532
Log P
0.7919051
Molar Refractivity
45.2169
Polarizability
16.544376
Polar Surface Area
30.71
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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