Molecule

ID:37586

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃S
Molecular Mass
219.30602
Exact Mass
219.08301843
Charge
0
InChI
InChI=1S/C11H13N3S/c12-11-14-13-10(15-11)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,14)
InChIKey
DNTUIWPRHKUTQH-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCCc1ccccc1
Isomeric Smiles
s1c(nnc1CCCc1ccccc1)N
Calculated Properties
JChem
Acid pKa
15.049296
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.450134
LogD (pH = 7.4)
2.4501574
Log P
2.4501579
Molar Refractivity
63.9275
Polarizability
23.334063
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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