Molecule

ID:65585

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁FIN₃O
Molecular Mass
347.1274132
Exact Mass
346.99308821
Charge
0
InChI
InChI=1S/C11H11FIN3O/c1-11(2,3)10(17)16-9-8(13)6(4-14)7(12)5-15-9/h5H,1-3H3,(H,15,16,17)
InChIKey
NEYLPDAXAYJYQW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(F)cnc(c1I)NC(=O)C(C)(C)C
Isomeric Smiles
c1(cnc(c(c1C#N)I)NC(=O)C(C)(C)C)F
Calculated Properties
JChem
Acid pKa
11.595438
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.31502
LogD (pH = 7.4)
3.314994
Log P
3.3150203
Molar Refractivity
72.0805
Polarizability
26.74966
Polar Surface Area
65.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation