Geometry & MOs

Info

ID:

50059

PubChem CID:

11539086

Reduced:

NO2C28H41 (1)

Stoich.:

AB2C28D41 (1)

Weight, g/mol:

423.132284

ΔHf, kcal/mol:

-11.38

Dipole, Da:

1.99

IP(EA), eV:

 -9.22(1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[[2-(3-chlorophenyl)tetrazol-5-yl]methyl]-3-(2-methoxypyridin-4-yl)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine

Drug info:

PubChemData

Smile

CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O)C)C)CCC(C)CC#N

DOS

IR

Vibrations