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3,7-Dihydroxyflavone monohydrate

CAT: 0127-OR0105Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
206360-23-8
Synonyms
3,7-Dihydroxy-2-phenyl-4H-chromen-4-one monohydrate, 3,7-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran monohydrate
MDL Number
MFCD00209577
Purity
=95%
Smiles
O.Oc1ccc2C(=O)C(=O)C(Oc2c1)c3ccccc3

Chemical Information

3,7-Dihydroxyflavone hydrate
CAS Number206360-23-8
PubChem CID5702881
IUPAC Name3,7-dihydroxy-2-phenylchromen-4-one;hydrate
Molecular FormulaC15H12O5
Molecular Weight272.25
Topological Polar Surface Area67.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity395
SMILES
C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O.O
InChI
InChI=1S/C15H10O4.H2O/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9;/h1-8,16,18H;1H2
InChIKey
NGCSXFJWJWEQFL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,7-Dihydroxyflavone hydrate
CAS: 206360-23-8
CID: 5702881
Formula: C15H12O5
MW: 272.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight272.25
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass272.06847348
Monoisotopic Mass272.06847348
Topological Polar Surface Area67.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity395
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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