Molecule

ID:100300

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClFN₃O₂
Molecular Mass
283.6860432
Exact Mass
283.05238251
Charge
0
InChI
InChI=1S/C12H11ClFN3O2/c1-2-9-10(11(15)19-17-9)12(18)16-6-3-4-8(14)7(13)5-6/h3-5H,2,15H2,1H3,(H,16,18)
InChIKey
YNXKJVFDOINIGP-UHFFFAOYSA-N
Canonic Smiles
CCc1noc(c1C(=O)Nc1ccc(c(c1)Cl)F)N
Isomeric Smiles
n1c(c(c(o1)N)C(=O)Nc1cc(c(cc1)F)Cl)CC
Calculated Properties
JChem
Acid pKa
9.585356
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9185712
LogD (pH = 7.4)
2.9160087
Log P
2.9186938
Molar Refractivity
71.2268
Polarizability
25.40897
Polar Surface Area
81.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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