Molecule

ID:28052

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S
Molecular Mass
265.3314
Exact Mass
265.08849774
Charge
0
InChI
InChI=1S/C12H15N3O2S/c1-8(11-13-14-12(18)15(11)2)17-10-6-4-9(16-3)5-7-10/h4-8H,1-3H3,(H,14,18)
InChIKey
IEPYREFQJBISPQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OC(c1nnc(n1C)S)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(cc1)OC)C)C
Calculated Properties
JChem
Acid pKa
7.4463153
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9417963
LogD (pH = 7.4)
1.6824176
Log P
1.9465187
Molar Refractivity
72.9687
Polarizability
27.574585
Polar Surface Area
49.17
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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