Molecule

ID:5260

General Information
Structure
Molecular Formula
C₂₄H₂₇F₃N₂O₂
Molecular Mass
432.4785896
Exact Mass
432.20246277
Charge
0
InChI
InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1
InChIKey
FLRYWTWLHWACRP-GRWTVWFQSA-N
Canonic Smiles
O=C(N([C@@H]1CC[C@H](CC1)c1cccnc1)C1CC1)c1ccc(cc1)C(C(F)(F)F)(O)C
Isomeric Smiles
FC(F)(F)C(C)(O)c1ccc(cc1)C(=O)N(C1CC1)[C@@H]1CC[C@H](CC1)c1cccnc1
Calculated Properties
JChem
Acid pKa
10.692678
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.012234
LogD (pH = 7.4)
4.262313
Log P
4.267314
Molar Refractivity
112.2163
Polarizability
42.221237
Polar Surface Area
53.43
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.23
LOG S
-4.92
Solubility (Water)
5.21e-03 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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