Structure Database (LMSD)
Common Name
Brazilin
Systematic Name
Synonyms
3D model of Brazilin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
UWHUTZOCTZJUKC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2
SMILES (Click to copy)
C1(O)C=CC2C3C4C=C(O)C(O)=CC=4CC3(O)COC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
2
Rotatable Bonds
0
Van der Waals Molecular Volume
242.23
Topological Polar Surface Area
92.22
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
2.19
Molar Refractivity
74.87
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Updated at
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