Molecule

ID:23262

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇FN₂O₂
Molecular Mass
288.3167832
Exact Mass
288.12740601
Charge
0
InChI
InChI=1S/C16H17FN2O2/c1-10-3-6-13(7-4-10)21-11(2)16(20)19-15-9-12(18)5-8-14(15)17/h3-9,11H,18H2,1-2H3,(H,19,20)
InChIKey
JDAKXYUMKZIAMR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccc(cc1)C)C)Nc1cc(N)ccc1F
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1F)C(Oc1ccc(cc1)C)C
Calculated Properties
JChem
Acid pKa
11.098611
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1193998
LogD (pH = 7.4)
3.1236827
Log P
3.1238213
Molar Refractivity
81.335
Polarizability
29.891912
Polar Surface Area
64.35
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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