Molecule

ID:51146

General Information
Structure
Molecular Formula
C₁₃H₁₄F₃NO₂
Molecular Mass
273.2509696
Exact Mass
273.09766335
Charge
0
InChI
InChI=1S/C13H14F3NO2/c14-13(15,16)11-8-17(7-10(11)12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)/t10-,11-/m0/s1
InChIKey
DHLFXWLJSRPJNR-QWRGUYRKSA-N
Canonic Smiles
OC(=O)[C@H]1CN(C[C@@H]1C(F)(F)F)Cc1ccccc1
Isomeric Smiles
[C@H]1([C@@H](C(=O)O)CN(C1)Cc1ccccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.50049
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5834634
LogD (pH = 7.4)
-0.5987731
Log P
-0.58160967
Molar Refractivity
63.4801
Polarizability
23.862717
Polar Surface Area
40.54
Rotatable Bonds
4
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