Molecule

ID:36642

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClFN₄S
Molecular Mass
258.7030232
Exact Mass
258.01422318
Charge
0
InChI
InChI=1S/C9H8ClFN4S/c10-4-2-1-3-5(11)6(4)7-13-8(12)15-9(16)14-7/h1-3,7H,(H4,12,13,14,15,16)
InChIKey
PEWBGHPYGIPHBI-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1c(F)cccc1Cl)N
Isomeric Smiles
N1=C(N=C(NC1c1c(Cl)cccc1F)S)N
Calculated Properties
JChem
Acid pKa
1.9235642
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.1338413
LogD (pH = 7.4)
3.1339548
Log P
3.1339552
Molar Refractivity
62.4089
Polarizability
23.583574
Polar Surface Area
62.77
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