Molecule

ID:27913

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃S
Molecular Mass
245.3433
Exact Mass
245.0986685
Charge
0
InChI
InChI=1S/C13H15N3S/c1-2-16-12(14-15-13(16)17)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,17)
InChIKey
WZVZZHCETNJYMA-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C1CC1c1ccccc1
Isomeric Smiles
c1(n(c(nn1)S)CC)C1C(C1)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.024008
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5744085
LogD (pH = 7.4)
2.4871895
Log P
2.5759494
Molar Refractivity
72.8409
Polarizability
27.164925
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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