Molecule

ID:58004

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClFN₂O
Molecular Mass
254.6878832
Exact Mass
254.06221891
Charge
0
InChI
InChI=1S/C12H12ClFN2O/c13-6-12(17)15-4-3-8-7-16-11-2-1-9(14)5-10(8)11/h1-2,5,7,16H,3-4,6H2,(H,15,17)
InChIKey
UGRXFYJXKDYMLP-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2c(CCNC(=O)CCl)c[nH]c2cc1
Isomeric Smiles
[nH]1cc(c2c1ccc(c2)F)CCNC(=O)CCl
Calculated Properties
JChem
Acid pKa
12.585972
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.9853297
LogD (pH = 7.4)
1.9853272
Log P
1.9853297
Molar Refractivity
64.7863
Polarizability
25.593725
Polar Surface Area
44.89
Rotatable Bonds
4
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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