Geometry & MOs

Info

ID:

173665

PubChem CID:

75667552

Reduced:

N2O6H25C27 (1)

Stoich.:

A2B6C25D27 (1)

Weight, g/mol:

289.101074

ΔHf, kcal/mol:

-112.79

Dipole, Da:

9.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.875934

Charge, e:

 1

Chem-info

IUPAC name:

benzoyl-(4-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]thiazin-2-ylidene)azanium

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OCCCOC2=CC=C(C=C2)C=C3C(=NC(=O)N(C3=O)CC4=CC=CO4)[O-])C

DOS

IR

Vibrations