Molecule

ID:54598

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClFIN₂O
Molecular Mass
356.5630132
Exact Mass
355.95886688
Charge
0
InChI
InChI=1S/C10H11ClFIN2O/c1-10(2,3)9(16)15-8-7(13)6(11)5(12)4-14-8/h4H,1-3H3,(H,14,15,16)
InChIKey
SSCZMXOFVDBYHP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ncc(c(c1I)Cl)F
Isomeric Smiles
c1(cnc(c(c1Cl)I)NC(=O)C(C)(C)C)F
Calculated Properties
JChem
Acid pKa
11.600828
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0629683
LogD (pH = 7.4)
4.062943
Log P
4.0629687
Molar Refractivity
71.1637
Polarizability
26.907816
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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