Molecule

ID:54599

General Information
Structure
Molecular Formula
C₁₁H₁₃FIN₃O₂
Molecular Mass
365.1426932
Exact Mass
365.00365289
Charge
0
InChI
InChI=1S/C11H13FIN3O2/c1-11(2,3)10(17)16-9-8(13)6(4-15-18)7(12)5-14-9/h4-5,18H,1-3H3,(H,14,16,17)/b15-4+
InChIKey
OYAWKKTTWKTXBH-SYZQJQIISA-N
Canonic Smiles
O/N=C/c1c(F)cnc(c1I)NC(=O)C(C)(C)C
Isomeric Smiles
c1(cnc(c(c1/C=N/O)I)NC(=O)C(C)(C)C)F
Calculated Properties
JChem
Acid pKa
7.3835793
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1752815
LogD (pH = 7.4)
2.873466
Log P
3.1809063
Molar Refractivity
76.7646
Polarizability
28.213337
Polar Surface Area
74.58
Rotatable Bonds
3
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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