Molecule

ID:58546

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS
Molecular Mass
248.30418
Exact Mass
248.07318202
Charge
0
InChI
InChI=1S/C11H12N4OS/c1-7-2-4-8(5-3-7)13-10(16)11-15-14-9(6-12)17-11/h2-5H,6,12H2,1H3,(H,13,16)
InChIKey
IFXNKKHBRLUGTI-UHFFFAOYSA-N
Canonic Smiles
NCc1nnc(s1)C(=O)Nc1ccc(cc1)C
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)C)CN
Calculated Properties
JChem
Acid pKa
9.598038
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.43857113
LogD (pH = 7.4)
0.8176859
Log P
0.93007785
Molar Refractivity
69.2415
Polarizability
25.03873
Polar Surface Area
80.9
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