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JJKK 048 5mg

CAT: 0628-A19924-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19924-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1515855-97-6

Chemical Information

Jjkk 048
CAS Number1515855-97-6
PubChem CID76313567
IUPAC Name[4-[bis(1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone
Molecular FormulaC23H22N4O5
Molecular Weight434.4
XLogP3.7
Topological Polar Surface Area87.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity643
SMILES
C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C(=O)N6C=NC=N6
InChI
InChI=1S/C23H22N4O5/c28-23(27-12-24-11-25-27)26-7-5-15(6-8-26)22(16-1-3-18-20(9-16)31-13-29-18)17-2-4-19-21(10-17)32-14-30-19/h1-4,9-12,15,22H,5-8,13-14H2
InChIKey
CLSNATLUIXZPMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jjkk 048
CAS: 1515855-97-6
CID: 76313567
Formula: C23H22N4O5
MW: 434.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass434.15901982
Monoisotopic Mass434.15901982
Topological Polar Surface Area87.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity643
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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CatalogName
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