Molecule

ID:72569

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₁F₇N₄O₃
Molecular Mass
534.4266624
Exact Mass
534.15018809
Charge
0
InChI
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
InChIKey
ATALOFNDEOCMKK-OITMNORJSA-N
Canonic Smiles
Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1n[nH]c(=O)[nH]1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Isomeric Smiles
n1[nH]c(=O)[nH]c1CN1[C@H]([C@H](OCC1)O[C@H](C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
9.646593
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.211254
LogD (pH = 7.4)
5.2134037
Log P
5.215729
Molar Refractivity
116.9282
Polarizability
43.315456
Polar Surface Area
75.19
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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