Molecule

ID:40136

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClFN₂
Molecular Mass
238.6884832
Exact Mass
238.06730429
Charge
0
InChI
InChI=1S/C12H12ClFN2/c1-7-9(8(2)16-15-7)6-10-11(13)4-3-5-12(10)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKey
BUPFOZKQZDGWGT-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1Cc1c(C)n[nH]c1C)Cl
Isomeric Smiles
c1(Cc2c(F)cccc2Cl)c([nH]nc1C)C
Calculated Properties
JChem
Acid pKa
15.876577
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.4434712
LogD (pH = 7.4)
3.4468586
Log P
3.446902
Molar Refractivity
64.245
Polarizability
23.574875
Polar Surface Area
28.68
Rotatable Bonds
2
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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