Molecule

ID:63785

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁ClFNO₃
Molecular Mass
341.8049432
Exact Mass
341.11939944
Charge
0
InChI
InChI=1S/C17H21ClFNO3/c1-17(2,3)23-16(22)20-8-6-11(7-9-20)15(21)13-10-12(18)4-5-14(13)19/h4-5,10-11H,6-9H2,1-3H3
InChIKey
ZUVISJLRELDWKI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(Cl)ccc1F)C1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
O=C(OC(C)(C)C)N1CCC(C(=O)c2cc(Cl)ccc2F)CC1
Calculated Properties
JChem
Acid pKa
15.292001
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6644108
LogD (pH = 7.4)
3.6644108
Log P
3.6644108
Molar Refractivity
86.9087
Polarizability
33.42
Polar Surface Area
46.61
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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