Molecule

ID:31452

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Cl₂F₃N₃O
Molecular Mass
318.1229896
Exact Mass
317.03095204
Charge
0
InChI
InChI=1S/C10H10F3N3O.2ClH/c11-10(12,13)9-15-7-5-6(14)1-2-8(7)16(9)3-4-17;;/h1-2,5,17H,3-4,14H2;2*1H
InChIKey
HTNTYJMFHXSTPF-UHFFFAOYSA-N
Canonic Smiles
OCCn1c2ccc(cc2nc1C(F)(F)F)N.Cl.Cl
Isomeric Smiles
c1(nc2c(n1CCO)ccc(c2)N)C(F)(F)F.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.447862
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1964483
LogD (pH = 7.4)
1.2192463
Log P
1.2195455
Molar Refractivity
56.3088
Polarizability
21.142485
Polar Surface Area
64.07
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