Molecule

ID:62765

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁FN₂O₄
Molecular Mass
324.3473432
Exact Mass
324.14853538
Charge
0
InChI
InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-8-18(10-13(19)14(20)21)12-6-4-11(17)5-7-12/h4-7,13H,8-10H2,1-3H3,(H,20,21)
InChIKey
KPPLFHVNHIHGFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(CCN1C(=O)OC(C)(C)C)c1ccc(cc1)F
Isomeric Smiles
N1(C(CN(c2ccc(cc2)F)CC1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9481714
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0853684
LogD (pH = 7.4)
-0.5358581
Log P
2.661196
Molar Refractivity
82.2834
Polarizability
31.346264
Polar Surface Area
70.08
Rotatable Bonds
4
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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