Molecule

ID:27800

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃S
Molecular Mass
183.27392
Exact Mass
183.08301843
Charge
0
InChI
InChI=1S/C8H13N3S/c1-2-5-11-7(6-3-4-6)9-10-8(11)12/h6H,2-5H2,1H3,(H,10,12)
InChIKey
PXLRBUHBRYMVSH-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1C1CC1
Isomeric Smiles
n1(c(nnc1S)C1CC1)CCC
Calculated Properties
JChem
Acid pKa
7.941017
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6758372
LogD (pH = 7.4)
1.5724797
Log P
1.6776487
Molar Refractivity
52.7213
Polarizability
19.495935
Polar Surface Area
30.71
Rotatable Bonds
3
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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