Molecule

ID:41391

General Information
Structure
Molecular Formula
C₁₄H₁₂ClFN₂O
Molecular Mass
278.7092832
Exact Mass
278.06221891
Charge
0
InChI
InChI=1S/C14H12ClFN2O/c1-9-10(7-17)5-6-14(19)18(9)8-11-12(15)3-2-4-13(11)16/h2-4H,5-6,8H2,1H3
InChIKey
LLVNNMCCGQOFJA-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(C)N(C(=O)CC1)Cc1c(F)cccc1Cl
Isomeric Smiles
N1(C(=C(CCC1=O)C#N)C)Cc1c(Cl)cccc1F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.303843
LogD (pH = 7.4)
2.303843
Log P
2.303843
Molar Refractivity
72.2801
Polarizability
26.736515
Polar Surface Area
44.1
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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