Molecule

ID:23310

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁FN₂O₂
Molecular Mass
316.3699432
Exact Mass
316.15870614
Charge
0
InChI
InChI=1S/C18H21FN2O2/c1-12(2)8-9-23-15-5-3-4-13(10-15)18(22)21-17-11-14(20)6-7-16(17)19/h3-7,10-12H,8-9,20H2,1-2H3,(H,21,22)
InChIKey
DGTOZBWIOOSAGA-UHFFFAOYSA-N
Canonic Smiles
CC(CCOc1cccc(c1)C(=O)Nc1cc(N)ccc1F)C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1F)c1cc(OCCC(C)C)ccc1
Calculated Properties
JChem
Acid pKa
10.606768
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8286357
LogD (pH = 7.4)
3.83185
Log P
3.8321536
Molar Refractivity
91.3937
Polarizability
33.61727
Polar Surface Area
64.35
Rotatable Bonds
6
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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