Molecule

ID:115123

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄OS
Molecular Mass
258.299
Exact Mass
258.05753196
Charge
0
InChI
InChI=1S/C12H10N4OS/c1-7-2-4-8(5-3-7)16-10-9(6-13-16)11(17)15-12(18)14-10/h2-6H,1H3,(H2,14,15,17,18)
InChIKey
BFSJISFAUZLHRR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)n1ncc2c1nc(S)[nH]c2=O
Isomeric Smiles
c12c(c(=O)[nH]c(n1)S)cnn2c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
6.4188833
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4032223
LogD (pH = 7.4)
1.6529274
Log P
2.4488828
Molar Refractivity
73.3144
Polarizability
26.918129
Polar Surface Area
59.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation
6-mercapto-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one|1-(4-methylphenyl)-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one|1-(4-methylphenyl)-6-sulfanyl-5H-pyrazolo[3,4-d]pyri... | Molfinder