Molecule

ID:116310

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀FN₃S
Molecular Mass
259.3020032
Exact Mass
259.05794656
Charge
0
InChI
InChI=1S/C13H10FN3S/c14-10-4-1-5-11-12(10)17-13(18-11)16-8-9-3-2-6-15-7-9/h1-7H,8H2,(H,16,17)
InChIKey
CHDLFOARNVUJAJ-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1nc(s2)NCc1cccnc1
Isomeric Smiles
n1c(sc2c1c(F)ccc2)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.719366
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8473105
LogD (pH = 7.4)
2.9189868
Log P
2.9200025
Molar Refractivity
69.4679
Polarizability
26.938278
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