Molecule

ID:28005

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-3-15-11(13-14-12(15)17)9(2)16-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,14,17)
InChIKey
IQQLIRYLDUFNFD-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1ccccc1)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccccc1)C)CC
Calculated Properties
JChem
Acid pKa
7.7557316
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4586658
LogD (pH = 7.4)
2.3095021
Log P
2.4609978
Molar Refractivity
71.2541
Polarizability
26.884674
Polar Surface Area
39.94
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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