Molecule

ID:27845

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S
Molecular Mass
265.3314
Exact Mass
265.08849774
Charge
0
InChI
InChI=1S/C12H15N3O2S/c1-4-15-11(13-14-12(15)18)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4H2,1-3H3,(H,14,18)
InChIKey
VNNWZCWDOJBXTQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nnc(n1CC)S
Isomeric Smiles
n1(c(nnc1S)c1cc(c(cc1)OC)OC)CC
Calculated Properties
JChem
Acid pKa
7.763392
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9593523
LogD (pH = 7.4)
1.8124028
Log P
1.961693
Molar Refractivity
84.3854
Polarizability
28.238598
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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