Molecule

ID:97451

General Information
Structure
Molecular Formula
C₉H₁₁F₃N₄
Molecular Mass
232.2056496
Exact Mass
232.09358103
Charge
0
InChI
InChI=1S/C9H11F3N4/c10-9(11,12)7-1-2-14-8(15-7)16-5-3-13-4-6-16/h1-2,13H,3-6H2
InChIKey
WBJVPAABGFBMJQ-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccnc(n1)N1CCNCC1)(F)F
Isomeric Smiles
n1c(nc(cc1)C(F)(F)F)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3434876
LogD (pH = 7.4)
0.26919544
Log P
1.5643358
Molar Refractivity
53.454
Polarizability
19.09851
Polar Surface Area
41.05
Rotatable Bonds
2
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