Molecule

ID:98517

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉BF₃NO₃
Molecular Mass
329.1224696
Exact Mass
329.14100853
Charge
0
InChI
InChI=1S/C15H19BF3NO3/c1-9(21)20-12-8-10(15(17,18)19)6-7-11(12)16-22-13(2,3)14(4,5)23-16/h6-8H,1-5H3,(H,20,21)
InChIKey
IASCEYYAMDKIPA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(ccc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
Isomeric Smiles
O1C(C(OB1c1ccc(cc1NC(=O)C)C(F)(F)F)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
13.12462
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.1087
LogD (pH = 7.4)
4.1086993
Log P
4.1087
Molar Refractivity
76.5498
Polarizability
29.99506
Polar Surface Area
47.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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