Molecule

ID:61676

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClFN₂O
Molecular Mass
258.7196432
Exact Mass
258.09351904
Charge
0
InChI
InChI=1S/C12H16ClFN2O/c13-9-1-2-11(10(14)7-9)16-8-12(17)3-5-15-6-4-12/h1-2,7,15-17H,3-6,8H2
InChIKey
JJBLRCNVYLCYHR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)F)NCC1(O)CCNCC1
Isomeric Smiles
c1(cc(ccc1NCC1(CCNCC1)O)Cl)F
Calculated Properties
JChem
Acid pKa
14.326053
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.127642
LogD (pH = 7.4)
-1.1917164
Log P
1.0701954
Molar Refractivity
67.6113
Polarizability
25.502207
Polar Surface Area
44.29
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
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Molecule Details
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References
Bioactivity
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