Molecule

ID:50010

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClFN₂O
Molecular Mass
218.6557832
Exact Mass
218.06221891
Charge
0
InChI
InChI=1S/C9H11FN2O.ClH/c10-7-1-3-8(4-2-7)12-9(13)5-6-11;/h1-4H,5-6,11H2,(H,12,13);1H
InChIKey
OIGOMLASAVYITL-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)Nc1ccc(cc1)F.Cl
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)CCN.Cl
Calculated Properties
JChem
Acid pKa
14.3966055
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.2674842
LogD (pH = 7.4)
-1.0446523
Log P
0.66654104
Molar Refractivity
49.1965
Polarizability
18.255466
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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