Molecule

ID:96646

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₂Br₂Cl₃FN₂O₃
Molecular Mass
625.4969832
Exact Mass
621.82642751
Charge
0
InChI
InChI=1S/C21H12Br2Cl3FN2O3/c22-15-6-10(20(28)29-32-21(30)11-4-12(24)8-13(25)5-11)7-16(23)19(15)31-9-14-17(26)2-1-3-18(14)27/h1-8H,9H2,(H2,28,29)
InChIKey
ADEDLKGPXKFAHQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)cc(c1)C(=O)O/N=C(/c1cc(Br)c(c(c1)Br)OCc1c(F)cccc1Cl)\N
Isomeric Smiles
N(=C(\c1cc(c(c(c1)Br)OCc1c(cccc1F)Cl)Br)/N)/OC(=O)c1cc(cc(c1)Cl)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
8.141574
LogD (pH = 7.4)
8.146678
Log P
8.146743
Molar Refractivity
129.8544
Polarizability
49.673317
Polar Surface Area
73.91
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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