Molecule

ID:116607

General Information
Structure
Molecular Formula
C₁₁H₉N₅S
Molecular Mass
243.28766
Exact Mass
243.05786631
Charge
0
InChI
InChI=1S/C11H9N5S/c1-7-2-4-8(5-3-7)16-10-9(14-15-16)11(17)13-6-12-10/h2-6H,1H3,(H,12,13,17)
InChIKey
HCVKRAGMMSOJCK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1nnc2c1ncnc2S
Isomeric Smiles
n1(nnc2c1ncnc2S)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
7.634737
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7248986
LogD (pH = 7.4)
2.5380008
Log P
2.7279544
Molar Refractivity
68.7138
Polarizability
26.425919
Polar Surface Area
56.49
Rotatable Bonds
1
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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