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STAT3-IN-1 1mg

CAT: 0628-A12232-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A12232-1Size:1 mg
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CAS Number
2059952-75-7

Chemical Information

Stat3-IN-1
CAS Number2059952-75-7
PubChem CID134130166
IUPAC Name(E)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
Molecular FormulaC28H29NO6
Molecular Weight475.5
XLogP5.3
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity663
SMILES
COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)NC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)OC
InChI
InChI=1S/C28H29NO6/c1-31-23-14-20(15-24(18-23)32-2)7-6-19-8-11-22(12-9-19)29-27(30)13-10-21-16-25(33-3)28(35-5)26(17-21)34-4/h6-18H,1-5H3,(H,29,30)/b7-6+,13-10+
InChIKey
KOZAEBHIXYBHKA-FCXQYMQBSA-N
Chemical Structure
2D Structure
2D structure of Stat3-IN-1
CAS: 2059952-75-7
CID: 134130166
Formula: C28H29NO6
MW: 475.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.5
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass475.19948764
Monoisotopic Mass475.19948764
Topological Polar Surface Area75.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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