Molecule

ID:25329

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈BrNO₃
Molecular Mass
400.26582
Exact Mass
399.04700544
Charge
0
InChI
InChI=1S/C20H18BrNO3/c1-12(2)11-25-15-5-3-4-13(8-15)19-10-17(20(23)24)16-9-14(21)6-7-18(16)22-19/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKey
XXFFODPQIJUART-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)Br)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCC(C)C)ccc1)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5569136
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7389827
LogD (pH = 7.4)
2.3189924
Log P
5.676944
Molar Refractivity
99.8299
Polarizability
40.91589
Polar Surface Area
59.42
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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