Geometry & MOs

Info

ID:

143617

PubChem CID:

53235784

Reduced:

N5C34H36 (1)

Stoich.:

A5B34C36 (1)

Weight, g/mol:

369.16079

ΔHf, kcal/mol:

147.93

Dipole, Da:

1.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.848441

Charge, e:

 0

Chem-info

IUPAC name:

(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;chloride

Drug info:

PubChemData

Smile

CN1[C@H]([C@@H](N(C1=NC2=[N+]([C@H]([C@@H](N2C)C3=CC=CC=C3)C4=CC=CC=C4)C)C)C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations