Molecule

ID:47795

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅F₃N₂O
Molecular Mass
260.2555096
Exact Mass
260.11364777
Charge
0
InChI
InChI=1S/C12H15F3N2O/c13-12(14,15)10-7-8(16)1-2-11(10)17-5-3-9(18)4-6-17/h1-2,7,9,18H,3-6,16H2
InChIKey
BNMUHRCFWIMHRF-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cc1C(F)(F)F)N
Isomeric Smiles
c1(C(F)(F)F)c(N2CCC(CC2)O)ccc(c1)N
Calculated Properties
JChem
Acid pKa
15.177861
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3501217
LogD (pH = 7.4)
1.4468857
Log P
1.4482718
Molar Refractivity
64.885
Polarizability
22.85735
Polar Surface Area
49.49
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