Molecule

ID:98411

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BF₃N₂O₂
Molecular Mass
262.0365696
Exact Mass
262.11004276
Charge
0
InChI
InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)6-5-15-16-7(6)10(12,13)14/h5H,1-4H3,(H,15,16)
InChIKey
WHYPQJYBTNZKBY-UHFFFAOYSA-N
Canonic Smiles
FC(c1n[nH]cc1B1OC(C(O1)(C)C)(C)C)(F)F
Isomeric Smiles
B1(c2c[nH]nc2C(F)(F)F)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
9.145705
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.509602
LogD (pH = 7.4)
3.5020344
Log P
3.5097
Molar Refractivity
55.0022
Polarizability
22.067549
Polar Surface Area
47.14
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
References
Bioactivity
Navigation