Molecule

ID:71863

General Information
Structure
Molecular Formula
C₁₅H₁₄N₄OS
Molecular Mass
298.36286
Exact Mass
298.08883209
Charge
0
InChI
InChI=1S/C15H14N4OS/c16-19-13(17-18-14(19)21)15(20,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,20H,16H2,(H,18,21)
InChIKey
GEBHZXKBLKXFNR-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc1C(c1ccccc1)(c1ccccc1)O
Isomeric Smiles
n1(c(nnc1C(c1ccccc1)(c1ccccc1)O)S)N
Calculated Properties
JChem
Acid pKa
7.6566215
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.7459239
LogD (pH = 7.4)
1.5663704
Log P
1.7488594
Molar Refractivity
89.3376
Polarizability
32.094387
Polar Surface Area
76.96
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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