Molecule

ID:5643

General Information
Structure
Molecular Formula
C₂₃H₁₇FN₂O₄
Molecular Mass
404.3904832
Exact Mass
404.11723525
Charge
0
InChI
InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-
InChIKey
SZYREAUDQRVVLV-DAFNUICNSA-N
Canonic Smiles
O/N=C/1\C(=O)N(c2c1c(ccc2)c1ccccc1)Cc1cc(F)cc2c1OCOC2
Isomeric Smiles
O/N=C/1\C(=O)N(Cc2cc(F)cc3COCOc23)c2cccc(c12)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.6533027
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.7663422
LogD (pH = 7.4)
2.3332803
Log P
3.9961712
Molar Refractivity
108.2486
Polarizability
42.22724
Polar Surface Area
71.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-4.44
Solubility (Water)
1.46e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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