Molecule

ID:14288

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃S
Molecular Mass
219.30602
Exact Mass
219.08301843
Charge
0
InChI
InChI=1S/C11H13N3S/c1-3-14-10(12-13-11(14)15)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,13,15)
InChIKey
DWIGEOFJARIEDR-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1cccc(c1)C
Isomeric Smiles
n1(c(nnc1S)c1cc(ccc1)C)CC
Calculated Properties
JChem
Acid pKa
8.178077
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7895138
LogD (pH = 7.4)
2.7262034
Log P
2.790457
Molar Refractivity
76.5002
Polarizability
24.972729
Polar Surface Area
30.71
Rotatable Bonds
2
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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