Molecule

ID:72765

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₂F₃N₃O₄
Molecular Mass
495.5344896
Exact Mass
495.23449118
Charge
0
InChI
InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)
InChIKey
PNCPYILNMDWPEY-UHFFFAOYSA-N
Canonic Smiles
OCCCN1CCc2c1c(cc(c2)CC(NCCOc1ccccc1OCC(F)(F)F)C)C(=O)N
Isomeric Smiles
c1ccc(c(c1)OCCNC(C)Cc1cc2c(c(c1)C(=O)N)N(CC2)CCCO)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
14.865219
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.1458398
LogD (pH = 7.4)
0.82869637
Log P
3.0467358
Molar Refractivity
128.9196
Polarizability
47.85751
Polar Surface Area
97.05
Rotatable Bonds
14
Lipinski's Rule of Five
true
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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