Molecule

ID:41427

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₃N₅
Molecular Mass
205.1405496
Exact Mass
205.05752988
Charge
0
InChI
InChI=1S/C6H6F3N5/c1-14-5-2(4(10)11-12-5)3(13-14)6(7,8)9/h1H3,(H3,10,11,12)
InChIKey
PNNBPXFAOLMXLR-UHFFFAOYSA-N
Canonic Smiles
FC(c1nn(c2c1c(N)n[nH]2)C)(F)F
Isomeric Smiles
c1(c2c(n(n1)C)[nH]nc2N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
17.434654
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0318122
LogD (pH = 7.4)
1.0319943
Log P
1.0319967
Molar Refractivity
54.61
Polarizability
15.11858
Polar Surface Area
72.52
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