Molecule
ID:35512
General Information
Molecular Formula
C₈H₉FN₂O
Molecular Mass
168.1682632
Exact Mass
168.06989114
Charge
0
InChI
InChI=1S/C8H9FN2O/c9-7-3-1-2-6(4-7)5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
InChIKey
FJKYRKLTOUUAFO-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1cccc(c1)F
Isomeric Smiles
C(=O)(NN)Cc1cc(F)ccc1
Calculated Properties
JChem
Acid pKa
11.825968
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.64850396
LogD (pH = 7.4)
0.65024036
Log P
0.65027773
Molar Refractivity
43.8883
Polarizability
16.340006
Polar Surface Area
55.12
Rotatable Bonds
2
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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