Molecule

ID:16517

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂S
Molecular Mass
265.3314
Exact Mass
265.08849774
Charge
0
InChI
InChI=1S/C12H15N3O2S/c1-16-9-5-3-8(7-10(9)17-2)4-6-11-14-15-12(13)18-11/h3,5,7H,4,6H2,1-2H3,(H2,13,15)
InChIKey
IEPOHUODXGSYHU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCc2nnc(s2)N)ccc1OC
Isomeric Smiles
c1(cc(c(cc1)OC)OC)CCc1sc(nn1)N
Calculated Properties
JChem
Acid pKa
15.061678
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6902225
LogD (pH = 7.4)
1.6902463
Log P
1.6902466
Molar Refractivity
72.2529
Polarizability
26.573456
Polar Surface Area
70.26
Rotatable Bonds
5
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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