Molecule

ID:116281

General Information
Structure
Molecular Formula
C₁₃H₉F₂N₃S
Molecular Mass
277.2924664
Exact Mass
277.04852474
Charge
0
InChI
InChI=1S/C13H9F2N3S/c14-8-5-10(15)12-11(6-8)19-13(18-12)17-7-9-3-1-2-4-16-9/h1-6H,7H2,(H,17,18)
InChIKey
VPUBVACACVXXFB-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c2c(c1)sc(n2)NCc1ccccn1
Isomeric Smiles
n1c2c(sc1NCc1ncccc1)cc(cc2F)F
Calculated Properties
JChem
Acid pKa
14.14902
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1425893
LogD (pH = 7.4)
3.1441562
Log P
3.1441762
Molar Refractivity
69.1621
Polarizability
26.646883
Polar Surface Area
37.81
Rotatable Bonds
3
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