Molecule

ID:115511

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄OS
Molecular Mass
272.32558
Exact Mass
272.07318202
Charge
0
InChI
InChI=1S/C13H12N4OS/c1-8-9-7-14-17(12(9)13(19)16-15-8)10-5-3-4-6-11(10)18-2/h3-7H,1-2H3,(H,16,19)
InChIKey
DPGYPWUATQEQOS-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1n1ncc2c1c(S)nnc2C
Isomeric Smiles
n1(c2c(cn1)c(nnc2S)C)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
7.6872582
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.51031
LogD (pH = 7.4)
1.3691154
Log P
1.5418634
Molar Refractivity
77.8318
Polarizability
30.501183
Polar Surface Area
52.83
Rotatable Bonds
2
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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