Molecule
ID:38615
General Information
Molecular Formula
C₂₃H₁₈FNO₄
Molecular Mass
391.3917232
Exact Mass
391.12198628
Charge
0
InChI
InChI=1S/C23H18FNO4/c24-20-12-6-5-11-18(20)21(22(26)27)25-23(28)29-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21H,13H2,(H,25,28)(H,26,27)
InChIKey
HFDAWMNMWMAJCX-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1ccccc1F)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc(c(c1)C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F
Calculated Properties
JChem
Acid pKa
3.649073
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7076886
LogD (pH = 7.4)
1.2304047
Log P
4.555684
Molar Refractivity
104.6575
Polarizability
41.394764
Polar Surface Area
75.63
Rotatable Bonds
6
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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