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STAT3-IN-3 10mg

CAT: 0628-A18479-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A18479-10Size:10 mg
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CAS Number
2361304-26-7

Chemical Information

Stat3-IN-3
CAS Number2361304-26-7
PubChem CID138454793
IUPAC Name3-[4-(4-bromo-1,1-dioxo-1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-7-(diethylamino)chromen-2-one
Molecular FormulaC27H26BrN3O6S
Molecular Weight600.5
XLogP3.6
Topological Polar Surface Area113
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity1140
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)N3CCN(CC3)C(=O)C4=CC5=C(S4(=O)=O)C=CC=C5Br
InChI
InChI=1S/C27H26BrN3O6S/c1-3-29(4-2)18-9-8-17-14-20(27(34)37-22(17)15-18)25(32)30-10-12-31(13-11-30)26(33)24-16-19-21(28)6-5-7-23(19)38(24,35)36/h5-9,14-16H,3-4,10-13H2,1-2H3
InChIKey
LEVMMUZFAXTJOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Stat3-IN-3
CAS: 2361304-26-7
CID: 138454793
Formula: C27H26BrN3O6S
MW: 600.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.5
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass599.07257
Monoisotopic Mass599.07257
Topological Polar Surface Area113 Ų
Heavy Atom Count38
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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