Molecule

ID:54503

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BF₃NO₄
Molecular Mass
333.1111696
Exact Mass
333.13592315
Charge
0
InChI
InChI=1S/C14H19BF3NO4/c1-12(2)13(3,4)23-15(22-12)9-8(14(16,17)18)7-19-11(21-6)10(9)20-5/h7H,1-6H3
InChIKey
HMUKCBZNHGKNND-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ncc(c1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1B1OC(C(O1)(C)C)(C)C)OC)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.6644995
LogD (pH = 7.4)
3.6645
Log P
3.6645
Molar Refractivity
72.7698
Polarizability
29.364326
Polar Surface Area
49.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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