Molecule

ID:98355

General Information
Structure
Molecular Formula
C₂₁H₁₆ClFN₄O₅
Molecular Mass
458.8269432
Exact Mass
458.07932553
Charge
0
InChI
InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3
InChIKey
UFEODZBUAFNAEU-UHFFFAOYSA-N
Canonic Smiles
CO/N=C(/c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)\C1=NOCCO1
Isomeric Smiles
N(=C(\C1=NOCCO1)/c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)\OC
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
5.219395
LogD (pH = 7.4)
5.2193966
Log P
5.2193966
Molar Refractivity
112.7268
Polarizability
42.91332
Polar Surface Area
96.65
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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