Molecule

ID:126142

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁F₃O₃
Molecular Mass
330.3420496
Exact Mass
330.14427919
Charge
0
InChI
InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3
InChIKey
RVNOANDLZIIFHB-UHFFFAOYSA-N
Canonic Smiles
O=C1Oc2c(C1(O)C(F)(F)F)cc(cc2C(C)(C)C)C(C)(C)C
Isomeric Smiles
FC(F)(F)C1(O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2OC1=O
Calculated Properties
JChem
Acid pKa
8.134903
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8466043
LogD (pH = 7.4)
4.774294
Log P
4.847609
Molar Refractivity
79.9391
Polarizability
30.345322
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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