Molecule

ID:5399

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂F₂N₂O₃
Molecular Mass
318.2748864
Exact Mass
318.08159869
Charge
0
InChI
InChI=1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3/t16-/m0/s1
InChIKey
OZZFJGCAYWBVBI-INIZCTEOSA-N
Canonic Smiles
Fc1ccc(c(c1)F)[C@]1(C)OC(=O)N(C1=O)Nc1ccccc1
Isomeric Smiles
Fc1cc(F)ccc1[C@]1(C)OC(=O)N(C1=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
14.256765
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0357423
LogD (pH = 7.4)
4.0357423
Log P
4.0357423
Molar Refractivity
78.2809
Polarizability
29.137442
Polar Surface Area
58.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.44
LOG S
-4.34
Solubility (Water)
1.45e-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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