Geometry & MOs

Info

ID:

166713

PubChem CID:

74724308

Reduced:

N2O7C24H27 (1)

Stoich.:

A2B7C24D27 (1)

Weight, g/mol:

496.260017

ΔHf, kcal/mol:

-186.56

Dipole, Da:

3.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.780075

Charge, e:

 1

Chem-info

IUPAC name:

2-methoxy-4-[1'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[3,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]-2-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C2C(=C(C3=CC4=C(C=C3)OCCO4)O)C(=O)C(=O)N2CC[NH+]5CCOCC5

DOS

IR

Vibrations