Molecule

ID:95136

General Information
Structure
Molecular Formula
C₇H₄F₃NO₃
Molecular Mass
207.1067696
Exact Mass
207.01432765
Charge
0
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(11(13)14)3-6(12)2-4/h1-3,12H
InChIKey
JDIAMHNYAPDMRB-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(cc(c1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
FC(c1cc(cc(c1)[N+](=O)[O-])O)(F)F
Calculated Properties
JChem
Acid pKa
7.4485645
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.482691
LogD (pH = 7.4)
2.213211
Log P
2.487513
Molar Refractivity
40.3331
Polarizability
14.37918
Polar Surface Area
63.37
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