Molecule

ID:98357

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₉ClF₃NO₃
Molecular Mass
449.8500696
Exact Mass
449.10055581
Charge
0
InChI
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18-,20-/m1/s1
InChIKey
ZXQYGBMAQZUVMI-QWFCFKBJSA-N
Canonic Smiles
N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H]1[C@H](C1(C)C)/C=C(/C(F)(F)F)\Cl
Isomeric Smiles
O(C(=O)[C@H]1[C@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)[C@@H](c1cc(ccc1)Oc1ccccc1)C#N
Calculated Properties
JChem
Acid pKa
10.619197
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.677481
LogD (pH = 7.4)
5.6772227
Log P
5.6774845
Molar Refractivity
110.0142
Polarizability
41.654907
Polar Surface Area
59.32
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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