Molecule

ID:62532

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₇FN₂O
Molecular Mass
354.4609832
Exact Mass
354.21074171
Charge
0
InChI
InChI=1S/C22H27FN2O/c1-16(2)25-21(26)22(11-13-24-14-12-22)15-17-7-9-18(10-8-17)19-5-3-4-6-20(19)23/h3-10,16,24H,11-15H2,1-2H3,(H,25,26)
InChIKey
JECGTJDLWZESPM-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)C1(CCNCC1)Cc1ccc(cc1)c1ccccc1F)C
Isomeric Smiles
C(=O)(C1(Cc2ccc(c3c(F)cccc3)cc2)CCNCC1)NC(C)C
Calculated Properties
JChem
Acid pKa
15.24539
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7698148
LogD (pH = 7.4)
1.3757268
Log P
3.9946628
Molar Refractivity
103.5112
Polarizability
41.37045
Polar Surface Area
41.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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