Geometry & MOs

Info

ID:

127553

PubChem CID:

51005940

Reduced:

NO29H61C96 (1)

Stoich.:

AB29C61D96 (1)

Weight, g/mol:

280.132411

ΔHf, kcal/mol:

-503.79

Dipole, Da:

13.48

IP(EA), eV:

 -9.36(-2.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,4R)-2-[6-[2-(furan-3-yl)ethynyl]pyridazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane

Drug info:

PubChemData

Smile

C1=C2C3=C4C5=CC6=C7C5=C8C9=C5C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%16=C%16C%14=C%14C%12=C%10C(=C49)C3=C%14C%16=C2C%19=C1C1=C6C2=C3C7=C4C8=C5C5=C%11C6=C7C5=C4C33C4(C7=C(C%15=C%136)C%17=C4C2=C1%18)N3C[C@H]1[C@H]2[C@H]([C@@H]([C@@H](O1)O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O)O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O)O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@@H](O[C@@H](O2)[C@H]([C@@H]1O)O)CO)CO)CO)CO)CO)O)O

DOS

IR

Vibrations