Molecule

ID:74549

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇BrN₂O₄
Molecular Mass
417.25328
Exact Mass
416.03716903
Charge
0
InChI
InChI=1S/C19H17BrN2O4/c1-21-15(12-26-16-9-8-13(11-23)10-17(16)25-2)18(20)19(24)22(21)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKey
WQZCDFNGJMYXPZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)ccc1OCc1n(C)n(c(=O)c1Br)c1ccccc1
Isomeric Smiles
n1(n(c2ccccc2)c(=O)c(c1COc1c(cc(cc1)C=O)OC)Br)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.8865383
LogD (pH = 7.4)
2.8865383
Log P
2.8865383
Molar Refractivity
102.8769
Polarizability
38.330082
Polar Surface Area
59.08
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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