Molecule

ID:128146

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂FN₃O
Molecular Mass
351.4172832
Exact Mass
351.17469056
Charge
0
InChI
InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
InChIKey
MDMJLMDBRQXOOI-UHFFFAOYSA-N
Canonic Smiles
CN1CCC(CC1)c1c[nH]c2c1cc(cc2)NC(=O)c1ccc(cc1)F
Isomeric Smiles
CN1CCC(c2c3cc(NC(=O)c4ccc(F)cc4)ccc3[nH]c2)CC1
Calculated Properties
JChem
Acid pKa
11.498351
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5199529
LogD (pH = 7.4)
2.029812
Log P
3.7947073
Molar Refractivity
103.6101
Polarizability
39.558975
Polar Surface Area
48.13
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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