Molecule

ID:136147

General Information
Structure
Molecular Formula
C₁₈H₁₆FNO₄
Molecular Mass
329.3223432
Exact Mass
329.10633622
Charge
0
InChI
InChI=1S/C18H16FNO4/c19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKey
KIPSDRHXCAHLLL-MRXNPFEDSA-N
Canonic Smiles
FC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](CF)(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.8508565
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2364048
LogD (pH = 7.4)
-0.3487888
Log P
2.889499
Molar Refractivity
84.4287
Polarizability
33.696484
Polar Surface Area
75.63
Rotatable Bonds
6
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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