Molecule

ID:39245

General Information
Structure
Molecular Formula
C₂₆H₂₁FN₂O₄
Molecular Mass
444.4543432
Exact Mass
444.14853538
Charge
0
InChI
InChI=1S/C26H21FN2O4/c27-16-9-10-17-15(13-28-23(17)12-16)11-24(25(30)31)29-26(32)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)
InChIKey
ZNQAUDMHOJUTJL-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1c[nH]c2c1ccc(c2)F)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)F
Calculated Properties
JChem
Acid pKa
3.923736
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.3602822
LogD (pH = 7.4)
1.7419406
Log P
4.9431076
Molar Refractivity
120.499
Polarizability
48.439175
Polar Surface Area
91.42
Rotatable Bonds
7
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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