Molecule

ID:61933

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₄
Molecular Mass
202.1366096
Exact Mass
202.04663084
Charge
0
InChI
InChI=1S/C7H5F3N4/c8-7(9,10)3-1-4-5(12-2-3)6(11)14-13-4/h1-2H,(H3,11,13,14)
InChIKey
MCJRPAJSNCIHDQ-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1ncc(c2)C(F)(F)F
Isomeric Smiles
c12c(n[nH]c1cc(C(F)(F)F)cn2)N
Calculated Properties
JChem
Acid pKa
13.248833
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1070815
LogD (pH = 7.4)
1.1078552
Log P
1.1078657
Molar Refractivity
44.5318
Polarizability
16.105087
Polar Surface Area
67.59
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