Molecule

ID:71888

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄OS
Molecular Mass
272.32558
Exact Mass
272.07318202
Charge
0
InChI
InChI=1S/C13H12N4OS/c14-17-12(15-16-13(17)19)8-18-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8,14H2,(H,16,19)
InChIKey
PXADMKIXQBCQDD-UHFFFAOYSA-N
Canonic Smiles
Nn1c(COc2ccc3c(c2)cccc3)nnc1S
Isomeric Smiles
n1(c(nnc1COc1cc2c(cc1)cccc2)S)N
Calculated Properties
JChem
Acid pKa
7.54173
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3318127
LogD (pH = 7.4)
1.1112938
Log P
1.3356273
Molar Refractivity
79.4599
Polarizability
30.074203
Polar Surface Area
65.96
Rotatable Bonds
3
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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