Molecule

ID:38080

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃S
Molecular Mass
171.26322
Exact Mass
171.08301843
Charge
0
InChI
InChI=1S/C7H13N3S/c1-4-7(2,3)5-9-10-6(8)11-5/h4H2,1-3H3,(H2,8,10)
InChIKey
ORIWBDUUQYFUBC-UHFFFAOYSA-N
Canonic Smiles
CCC(c1nnc(s1)N)(C)C
Isomeric Smiles
s1c(nnc1N)C(CC)(C)C
Calculated Properties
JChem
Acid pKa
14.943654
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9707695
LogD (pH = 7.4)
1.9707855
Log P
1.9707857
Molar Refractivity
48.307
Polarizability
17.524725
Polar Surface Area
51.8
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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