Molecule

ID:23302

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁FN₂O₂
Molecular Mass
316.3699432
Exact Mass
316.15870614
Charge
0
InChI
InChI=1S/C18H21FN2O2/c1-11(2)13-4-7-15(8-5-13)23-12(3)18(22)21-17-10-14(20)6-9-16(17)19/h4-12H,20H2,1-3H3,(H,21,22)
InChIKey
CIIDOMZFWAGHKH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccc(cc1)C(C)C)C)Nc1cc(N)ccc1F
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1F)C(Oc1ccc(cc1)C(C)C)C
Calculated Properties
JChem
Acid pKa
11.098611
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.851023
LogD (pH = 7.4)
3.855271
Log P
3.8554091
Molar Refractivity
90.4846
Polarizability
33.564514
Polar Surface Area
64.35
Rotatable Bonds
5
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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