Molecule

ID:11019

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂S
Molecular Mass
263.31552
Exact Mass
263.07284767
Charge
0
InChI
InChI=1S/C12H13N3O2S/c13-12-14-9-2-1-8(7-10(9)18-12)11(16)15-3-5-17-6-4-15/h1-2,7H,3-6H2,(H2,13,14)
InChIKey
CPMGZDOJDNJHRT-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)C(=O)N1CCOCC1
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)N1CCOCC1)cc2)N
Calculated Properties
JChem
Acid pKa
16.242165
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0309557
LogD (pH = 7.4)
1.048065
Log P
1.0482877
Molar Refractivity
69.2487
Polarizability
26.93498
Polar Surface Area
68.45
Rotatable Bonds
1
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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