Molecule

ID:113683

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅FN₂O
Molecular Mass
270.3015032
Exact Mass
270.11684133
Charge
0
InChI
InChI=1S/C16H15FN2O/c1-10-2-7-14-13(8-10)16(18-9-15(20)19-14)11-3-5-12(17)6-4-11/h2-8,16,18H,9H2,1H3,(H,19,20)
InChIKey
ZOMZHLAUDUPOOX-UHFFFAOYSA-N
Canonic Smiles
O=C1CNC(c2c(N1)ccc(c2)C)c1ccc(cc1)F
Isomeric Smiles
c12C(NCC(=O)Nc1ccc(c2)C)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
13.287355
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1734757
LogD (pH = 7.4)
2.8871903
Log P
2.9109976
Molar Refractivity
77.1503
Polarizability
28.845758
Polar Surface Area
41.13
Rotatable Bonds
1
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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