Molecule

ID:45409

General Information
Structure
Molecular Formula
C₁₄H₁₃FN₂O
Molecular Mass
244.2642232
Exact Mass
244.10119127
Charge
0
InChI
InChI=1S/C14H13FN2O/c15-12-7-6-11(9-13(12)16)17-14(18)8-10-4-2-1-3-5-10/h1-7,9H,8,16H2,(H,17,18)
InChIKey
CEMQPDYJVLMSMS-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1ccccc1)Nc1ccc(c(c1)N)F
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)F)N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.139406
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3588924
LogD (pH = 7.4)
2.3590696
Log P
2.359072
Molar Refractivity
70.5597
Polarizability
25.596481
Polar Surface Area
55.12
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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