Molecule

ID:28019

General Information
Structure
Molecular Formula
C₁₂H₁₅N₃OS
Molecular Mass
249.332
Exact Mass
249.09358312
Charge
0
InChI
InChI=1S/C12H15N3OS/c1-8-4-6-10(7-5-8)16-9(2)11-13-14-12(17)15(11)3/h4-7,9H,1-3H3,(H,14,17)
InChIKey
IJHSPALLUGDQLM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)OC(c1nnc(n1C)S)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(cc1)C)C)C
Calculated Properties
JChem
Acid pKa
7.6357374
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6145449
LogD (pH = 7.4)
2.4280043
Log P
2.6176114
Molar Refractivity
71.5467
Polarizability
26.807573
Polar Surface Area
39.94
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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