Molecule

ID:19983

General Information
Structure
Molecular Formula
C₁₆H₁₈FNO
Molecular Mass
259.3186232
Exact Mass
259.13724242
Charge
0
InChI
InChI=1S/C16H18FNO/c1-10(2)12-5-4-11(3)16(8-12)19-15-7-6-13(17)9-14(15)18/h4-10H,18H2,1-3H3
InChIKey
TUXHPKMXJROVDQ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)N)Oc1cc(ccc1C)C(C)C
Isomeric Smiles
c1(Oc2c(cc(cc2)F)N)cc(ccc1C)C(C)C
Calculated Properties
JChem
Acid pKa
19.130217
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.5455565
LogD (pH = 7.4)
4.5457373
Log P
4.5457397
Molar Refractivity
76.4476
Polarizability
28.65563
Polar Surface Area
35.25
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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