Molecule

ID:39811

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁F₆N₃O₂
Molecular Mass
379.2571592
Exact Mass
379.07554593
Charge
0
InChI
InChI=1S/C15H11F6N3O2/c1-2-26-13(25)9-6-24-11(22-9)4-3-7-8(14(16,17)18)5-10(15(19,20)21)23-12(7)24/h3-7,12H,2H2,1H3
InChIKey
SQSDNQBEMPGWDM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn2c(n1)C=CC1C2N=C(C=C1C(F)(F)F)C(F)(F)F
Isomeric Smiles
C1=C(C2C(N=C1C(F)(F)F)n1c(C=C2)nc(c1)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.253849
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7740855
LogD (pH = 7.4)
3.777478
Log P
3.7775214
Molar Refractivity
79.3274
Polarizability
27.983978
Polar Surface Area
56.48
Rotatable Bonds
5
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