Molecule

ID:102326

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇BrO₆
Molecular Mass
385.20658
Exact Mass
384.02085026
Charge
0
InChI
InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16-/m1/s1
InChIKey
NLRXQZJJCPRATR-LYYZXLFJSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2ccc3c(c2)ccc(c3)Br)[C@@H]([C@H]([C@H]1O)O)O
Isomeric Smiles
Brc1ccc2cc(O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)ccc2c1
Calculated Properties
JChem
Acid pKa
12.200141
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.1598417
LogD (pH = 7.4)
1.1598349
Log P
1.1598418
Molar Refractivity
84.2563
Polarizability
34.84967
Polar Surface Area
99.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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