Molecule
ID:35241
General Information
Molecular Formula
C₁₇H₁₈FNO₄
Molecular Mass
319.3275232
Exact Mass
319.12198628
Charge
0
InChI
InChI=1S/C17H18FNO4/c1-3-23-17(22)14-10-15(12-4-6-13(18)7-5-12)19(11(14)2)9-8-16(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,20,21)
InChIKey
QVZRTFYPSGMJNG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(n(c1C)CCC(=O)O)c1ccc(cc1)F
Isomeric Smiles
c1(c(n(c(c1)c1ccc(cc1)F)CCC(=O)O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.1525755
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8979098
LogD (pH = 7.4)
0.19641939
Log P
3.2615767
Molar Refractivity
83.6512
Polarizability
32.713367
Polar Surface Area
68.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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