Molecule

ID:115510

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FN₄S
Molecular Mass
260.2900632
Exact Mass
260.05319553
Charge
0
InChI
InChI=1S/C12H9FN4S/c1-7-10-6-14-17(11(10)12(18)16-15-7)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,16,18)
InChIKey
LSQYXXPBTSRYCK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ncc2c1c(S)nnc2C
Isomeric Smiles
c12n(ncc1c(nnc2S)C)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
7.3327436
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8058598
LogD (pH = 7.4)
1.5244844
Log P
1.8422366
Molar Refractivity
71.585
Polarizability
27.616636
Polar Surface Area
43.6
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