Molecule

ID:53798

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClFN₃O₂
Molecular Mass
287.7178032
Exact Mass
287.08368264
Charge
0
InChI
InChI=1S/C12H15ClFN3O2/c1-12(2,3)19-11(18)17-16-10(15)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H2,15,16)(H,17,18)
InChIKey
XGMDPPBDZZUZSA-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/c1ccc(c(c1)Cl)F)\N
Isomeric Smiles
N(/N=C(/c1ccc(c(c1)Cl)F)\N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.896515
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7215805
LogD (pH = 7.4)
2.7121208
Log P
2.7242622
Molar Refractivity
70.6319
Polarizability
26.817318
Polar Surface Area
76.71
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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