Molecule

ID:37591

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃S
Molecular Mass
219.30602
Exact Mass
219.08301843
Charge
0
InChI
InChI=1S/C11H13N3S/c1-8(9-5-3-2-4-6-9)7-10-13-14-11(12)15-10/h2-6,8H,7H2,1H3,(H2,12,14)
InChIKey
TZDRLIUGQBKIFY-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CC(c1ccccc1)C
Isomeric Smiles
s1c(nnc1CC(c1ccccc1)C)N
Calculated Properties
JChem
Acid pKa
15.040694
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2925854
LogD (pH = 7.4)
2.292608
Log P
2.2926083
Molar Refractivity
63.8751
Polarizability
23.33264
Polar Surface Area
51.8
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
No Data Available
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Molecule Details
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References
Bioactivity
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