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PDE11-IN-1

CAT: 0607-BA8238-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8238-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
522652-41-1
Form
A solid
Molecular Formula
C16H10ClN3O3S
Molecular Weight
359.79
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Pde11-IN-1
CAS Number522652-41-1
PubChem CID1213295
IUPAC Name3-(3-chlorophenyl)-8-methoxy-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4-dione
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.8
XLogP3.7
Topological Polar Surface Area87.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity587
SMILES
COC1=CC2=C(C=C1)N3C(=NC(=O)N(C3=O)C4=CC(=CC=C4)Cl)S2
InChI
InChI=1S/C16H10ClN3O3S/c1-23-11-5-6-12-13(8-11)24-15-18-14(21)19(16(22)20(12)15)10-4-2-3-9(17)7-10/h2-8H,1H3
InChIKey
WZXVKFIBUSGTCO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pde11-IN-1
CAS: 522652-41-1
CID: 1213295
Formula: C16H10ClN3O3S
MW: 359.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.8
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass359.0131401
Monoisotopic Mass359.0131401
Topological Polar Surface Area87.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity587
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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