Molecule

ID:12771

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆FNO₃
Molecular Mass
301.3122432
Exact Mass
301.1114216
Charge
0
InChI
InChI=1S/C17H16FNO3/c18-14-6-8-15(9-7-14)19-16(20)11-13(17(21)22)10-12-4-2-1-3-5-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)
InChIKey
FWIQVBCMXHWGTN-UHFFFAOYSA-N
Canonic Smiles
O=C(CC(C(=O)O)Cc1ccccc1)Nc1ccc(cc1)F
Isomeric Smiles
c1cccc(c1)CC(CC(=O)Nc1ccc(cc1)F)C(=O)O
Calculated Properties
JChem
Acid pKa
4.235381
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0146203
LogD (pH = 7.4)
0.2908063
Log P
3.2998798
Molar Refractivity
81.3012
Polarizability
30.520216
Polar Surface Area
66.4
Rotatable Bonds
6
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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