Molecule

ID:30470

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂S
Molecular Mass
264.30358
Exact Mass
264.06809664
Charge
0
InChI
InChI=1S/C11H12N4O2S/c1-17-8-4-2-7(3-5-8)13-9(16)6-10-14-15-11(12)18-10/h2-5H,6H2,1H3,(H2,12,15)(H,13,16)
InChIKey
LNXUMVKVGXDORT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)Cc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)CC(=O)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.960452
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8955367
LogD (pH = 7.4)
0.8955396
Log P
0.89553976
Molar Refractivity
71.0882
Polarizability
25.448315
Polar Surface Area
90.13
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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