Molecule

ID:133241

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄BrNO₈
Molecular Mass
534.35326
Exact Mass
533.06852873
Charge
0
InChI
InChI=1S/C24H24BrNO8/c1-32-17-5-3-2-4-16(17)26-23(31)15-9-13-8-14(25)7-6-12(13)10-18(15)33-24-22(30)21(29)20(28)19(11-27)34-24/h2-10,19-22,24,27-30H,11H2,1H3,(H,26,31)
InChIKey
SISGBWZDEMMSLV-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2cc3ccc(cc3cc2C(=O)Nc2ccccc2OC)Br)C(C(C1O)O)O
Isomeric Smiles
COc1ccccc1NC(=O)c1cc2cc(ccc2cc1OC1C(C(C(C(O1)CO)O)O)O)Br
Calculated Properties
JChem
Acid pKa
10.732529
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
2.0940528
LogD (pH = 7.4)
2.0938632
Log P
2.0940554
Molar Refractivity
126.253
Polarizability
49.977345
Polar Surface Area
137.71
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
No Data Available
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Molecule Details
References
Bioactivity
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