2-D08

CAT: 0127-BUP06548-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06548-03Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

144707-18-6

Purity

=98%

Smiles

Oc1ccc(c(O)c1O)-c1cc(=O)c2ccccc2o1

Chemical Information

2',3',4'-Trihydroxyflavone

inhibitor of protein sumoylation; structure in first source

CAS Number	144707-18-6
PubChem CID	22507438
IUPAC Name	2-(2,3,4-trihydroxyphenyl)chromen-4-one
Molecular Formula	C15H10O5
Molecular Weight	270.24
XLogP	2.5
Topological Polar Surface Area	87
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	20
Formal Charge	0
Complexity	418

SMILES

C1=CC=C2C(=C1)C(=O)C=C(O2)C3=C(C(=C(C=C3)O)O)O

InChI

InChI=1S/C15H10O5/c16-10-6-5-9(14(18)15(10)19)13-7-11(17)8-3-1-2-4-12(8)20-13/h1-7,16,18-19H

InChIKey

JJAXTFSPCLZPIW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 144707-18-6

CID: 22507438

Formula: C15H10O5

MW: 270.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	270.24
XLogP3	2.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	270.05282342
Monoisotopic Mass	270.05282342
Topological Polar Surface Area	87 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	418
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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