Molecule
ID:122114
General Information
Molecular Formula
C₁₆H₁₅FN₂
Molecular Mass
254.3021032
Exact Mass
254.12192671
Charge
0
InChI
InChI=1S/C16H15FN2/c17-12-7-5-11(6-8-12)14(9-18)15-10-19-16-4-2-1-3-13(15)16/h1-8,10,14,19H,9,18H2
InChIKey
GUIUMNCGDSRFHX-UHFFFAOYSA-N
Canonic Smiles
NCC(c1c[nH]c2c1cccc2)c1ccc(cc1)F
Isomeric Smiles
c1(c[nH]c2c1cccc2)C(c1ccc(cc1)F)CN
Calculated Properties
JChem
Acid pKa
16.611639
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.12599342
LogD (pH = 7.4)
0.9326091
Log P
3.127916
Molar Refractivity
75.1559
Polarizability
29.941479
Polar Surface Area
41.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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