Molecule

ID:22048

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅FN₂O₂
Molecular Mass
238.2581032
Exact Mass
238.11175595
Charge
0
InChI
InChI=1S/C12H15FN2O2/c1-9-4-6-14(7-5-9)11-3-2-10(13)8-12(11)15(16)17/h2-3,8-9H,4-7H2,1H3
InChIKey
KVHJDSGIKFSVJL-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])F
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.301326
LogD (pH = 7.4)
3.3013606
Log P
3.301361
Molar Refractivity
64.7183
Polarizability
23.36524
Polar Surface Area
49.06
Rotatable Bonds
2
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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