Molecule

ID:37588

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃S
Molecular Mass
171.26322
Exact Mass
171.08301843
Charge
0
InChI
InChI=1S/C7H13N3S/c1-2-3-4-5-6-9-10-7(8)11-6/h2-5H2,1H3,(H2,8,10)
InChIKey
ZTUVGDVRIPDQSI-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1CCCCC)N
Calculated Properties
JChem
Acid pKa
15.051166
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7608987
LogD (pH = 7.4)
1.7609222
Log P
1.7609226
Molar Refractivity
48.4335
Polarizability
17.52439
Polar Surface Area
51.8
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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