Molecule

ID:58279

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃S
Molecular Mass
169.24734
Exact Mass
169.06736837
Charge
0
InChI
InChI=1S/C7H11N3S/c11-7-8-6(9-10-7)5-3-1-2-4-5/h5H,1-4H2,(H2,8,9,10,11)
InChIKey
HGDXTQPSTSDWCC-UHFFFAOYSA-N
Canonic Smiles
Sc1[nH]nc(n1)C1CCCC1
Isomeric Smiles
n1c(n[nH]c1S)C1CCCC1
Calculated Properties
JChem
Acid pKa
7.8663087
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4615763
LogD (pH = 7.4)
1.339421
Log P
1.4637796
Molar Refractivity
47.754
Polarizability
17.737858
Polar Surface Area
41.57
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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