Molecule

ID:38680

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₈BrNO₄
Molecular Mass
452.29732
Exact Mass
451.04192006
Charge
0
InChI
InChI=1S/C23H18BrNO4/c24-20-12-6-5-11-18(20)21(22(26)27)25-23(28)29-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21H,13H2,(H,25,28)(H,26,27)
InChIKey
YSSWSOALPZVFGM-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1ccccc1Br)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(NC(=O)OCC1c2c(c3c1cccc3)cccc2)(c1ccccc1Br)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9847033
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7052379
LogD (pH = 7.4)
1.7053542
Log P
5.181735
Molar Refractivity
112.0639
Polarizability
44.440464
Polar Surface Area
75.63
Rotatable Bonds
6
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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