Molecule

ID:127828

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₇ClF₃N₃O₇
Molecular Mass
527.8344896
Exact Mass
527.07071224
Charge
0
InChI
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3
InChIKey
VBCVPMMZEGZULK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
COC(=O)N(C(=O)N1COC2(Cc3c(ccc(Cl)c3)C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
5.389439
LogD (pH = 7.4)
5.389439
Log P
5.389439
Molar Refractivity
112.0135
Polarizability
44.387203
Polar Surface Area
106.97
Rotatable Bonds
6
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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