Molecule

ID:131428

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅BrO₇
Molecular Mass
399.1901
Exact Mass
398.00011482
Charge
0
InChI
InChI=1S/C16H15BrO7/c17-9-3-1-8-6-10(4-2-7(8)5-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
InChIKey
TYDGGWYIJKMLEO-JHZZJYKESA-N
Canonic Smiles
OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)ccc(c3)Br)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
c1cc(cc2c1cc(cc2)Br)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
Calculated Properties
JChem
Acid pKa
3.3744962
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.6318252
LogD (pH = 7.4)
-1.9291122
Log P
1.4801164
Molar Refractivity
84.1237
Polarizability
34.84014
Polar Surface Area
116.45
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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