Molecule

ID:23316

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁FN₂O₂
Molecular Mass
316.3699432
Exact Mass
316.15870614
Charge
0
InChI
InChI=1S/C18H21FN2O2/c1-18(2,3)13-6-4-5-7-16(13)23-11-17(22)21-15-10-12(20)8-9-14(15)19/h4-10H,11,20H2,1-3H3,(H,21,22)
InChIKey
QHTMCWWOOSPYGJ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(N)ccc1F)COc1ccccc1C(C)(C)C
Isomeric Smiles
c1(NC(=O)COc2c(C(C)(C)C)cccc2)cc(N)ccc1F
Calculated Properties
JChem
Acid pKa
11.16104
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5827982
LogD (pH = 7.4)
3.5865712
Log P
3.586692
Molar Refractivity
90.4658
Polarizability
33.565422
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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