Molecule

ID:125493

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉FIN₃O₂
Molecular Mass
525.3981332
Exact Mass
525.1288534
Charge
0
InChI
InChI=1S/C23H29FIN3O2/c1-23(27-22(29)18-14-19(25)20(26)15-21(18)30-2)9-12-28(13-10-23)11-3-4-16-5-7-17(24)8-6-16/h5-8,14-15H,3-4,9-13,26H2,1-2H3,(H,27,29)
InChIKey
MIPHZURHMMOGLS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c(cc1C(=O)NC1(C)CCN(CC1)CCCc1ccc(cc1)F)I
Isomeric Smiles
Ic1cc(c(OC)cc1N)C(=O)NC1(CCN(CCCc2ccc(F)cc2)CC1)C
Calculated Properties
JChem
Acid pKa
14.831641
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.64669657
LogD (pH = 7.4)
2.1875362
Log P
3.8976972
Molar Refractivity
128.8335
Polarizability
48.461567
Polar Surface Area
67.59
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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