Molecule

ID:134042

General Information
Structure
MolImage
Molecular Formula
C₆H₁₅ClF₂N₂O₃
Molecular Mass
236.6447064
Exact Mass
236.07392647
Charge
0
InChI
InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2
InChIKey
FJPAMFNRCFEGSD-UHFFFAOYSA-N
Canonic Smiles
NCCCC(C(=O)O)(C(F)F)N.O.Cl
Isomeric Smiles
C(CC(C(F)F)(C(=O)O)N)CN.O.Cl
Calculated Properties
JChem
Acid pKa
2.1902723
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-4.6604857
LogD (pH = 7.4)
-3.131913
Log P
-2.9084373
Molar Refractivity
37.7336
Polarizability
15.039927
Polar Surface Area
89.34
Rotatable Bonds
5
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
References
Bioactivity
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