Molecule

ID:86655

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂S
Molecular Mass
264.30358
Exact Mass
264.06809664
Charge
0
InChI
InChI=1S/C11H12N4O2S/c1-2-17-11(16)7-6-13-10(14-9(7)15-12)8-4-3-5-18-8/h3-6H,2,12H2,1H3,(H,13,14,15)
InChIKey
NBIAWCWELYIVQR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1NN)c1cccs1
Isomeric Smiles
n1c(c(cnc1c1cccs1)C(=O)OCC)NN
Calculated Properties
JChem
Acid pKa
15.927547
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.050002
LogD (pH = 7.4)
3.05263
Log P
3.0580413
Molar Refractivity
81.8174
Polarizability
26.356731
Polar Surface Area
90.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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