Molecule

ID:34150

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂FN₂O₂
Molecular Mass
311.1799832
Exact Mass
310.06511137
Charge
0
InChI
InChI=1S/C12H15FN2O2.2ClH/c13-10-3-1-9(2-4-10)11(12(16)17)15-7-5-14-6-8-15;;/h1-4,11,14H,5-8H2,(H,16,17);2*1H
InChIKey
MUERNYYJXBMFQN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)F)N1CCNCC1.Cl.Cl
Isomeric Smiles
c1(ccc(cc1)C(N1CCNCC1)C(=O)O)F.Cl.Cl
Calculated Properties
JChem
Acid pKa
1.2328006
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3483502
LogD (pH = 7.4)
-1.292846
Log P
-1.2909851
Molar Refractivity
61.4024
Polarizability
23.90053
Polar Surface Area
52.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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