Molecule

ID:36244

General Information
Structure
Molecular Formula
C₁₇H₂₁FN₂O₃
Molecular Mass
320.3586432
Exact Mass
320.15362076
Charge
0
InChI
InChI=1S/C17H21FN2O3/c1-17(2)13(14(17)16(22)23)15(21)20-9-7-19(8-10-20)12-5-3-11(18)4-6-12/h3-6,13-14H,7-10H2,1-2H3,(H,22,23)
InChIKey
RHQLLBUXAVBDGH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)N1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CCN(c2ccc(cc2)F)CC1)(C)C
Calculated Properties
JChem
Acid pKa
4.3144803
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.62844956
LogD (pH = 7.4)
-1.0998082
Log P
1.6501197
Molar Refractivity
83.6871
Polarizability
31.72199
Polar Surface Area
60.85
Rotatable Bonds
3
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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