Molecule

ID:80279

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅BrN₂O₃
Molecular Mass
411.2487
Exact Mass
410.02660435
Charge
0
InChI
InChI=1S/C20H15BrN2O3/c21-13-5-6-18-15(9-13)16(11-23-18)19(24)20(25)26-8-7-12-10-22-17-4-2-1-3-14(12)17/h1-6,9-11,22-23H,7-8H2
InChIKey
WAZRFDFJZBLOMQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)OCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2cc(ccc12)Br)C(=O)C(=O)OCCc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
11.905883
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.849126
LogD (pH = 7.4)
4.849113
Log P
4.849126
Molar Refractivity
102.1882
Polarizability
41.174
Polar Surface Area
74.95
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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