Molecule

ID:113887

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄OS
Molecular Mass
274.34146
Exact Mass
274.08883209
Charge
0
InChI
InChI=1S/C13H14N4OS/c1-18-7-6-17-12(15-16-13(17)19)10-8-14-11-5-3-2-4-9(10)11/h2-5,8,14H,6-7H2,1H3,(H,16,19)
InChIKey
KKUPRNIYWHCGCL-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(S)nnc1c1c[nH]c2c1cccc2
Isomeric Smiles
c1(c2c[nH]c3c2cccc3)n(c(nn1)S)CCOC
Calculated Properties
JChem
Acid pKa
8.166782
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9710759
LogD (pH = 7.4)
1.9062002
Log P
1.9720141
Molar Refractivity
88.8404
Polarizability
30.95347
Polar Surface Area
55.73
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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