Molecule

ID:98149

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClFNO₂
Molecular Mass
245.6778232
Exact Mass
245.06188456
Charge
0
InChI
InChI=1S/C11H12FNO2.ClH/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15;/h1-4,9-10,13H,5-6H2,(H,14,15);1H/t9-,10-;/m0./s1
InChIKey
ABOVCUXVEBGHCL-IYPAPVHQSA-N
Canonic Smiles
OC(=O)[C@H]1CNC[C@H]1c1ccc(cc1)F.Cl
Isomeric Smiles
N1C[C@@H](c2ccc(cc2)F)[C@H](C1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.205959
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2402563
LogD (pH = 7.4)
-1.2385896
Log P
-1.2385409
Molar Refractivity
53.1033
Polarizability
20.544619
Polar Surface Area
49.33
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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