Molecule

ID:15710

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆Cl₂FNO₂
Molecular Mass
308.1760432
Exact Mass
307.05421234
Charge
0
InChI
InChI=1S/C13H15ClFNO2.ClH/c14-11-2-1-3-12(15)10(11)8-16-6-4-9(5-7-16)13(17)18;/h1-3,9H,4-8H2,(H,17,18);1H
InChIKey
CCLSTPTVFVMQQJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1c(F)cccc1Cl.Cl
Isomeric Smiles
C1C(CCN(C1)Cc1c(cccc1Cl)F)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.4728518
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.028407777
LogD (pH = 7.4)
-0.16604133
Log P
0.023580113
Molar Refractivity
68.0038
Polarizability
26.134567
Polar Surface Area
40.54
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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