Geometry & MOs

Info

ID:

162941

PubChem CID:

57580956

Reduced:

SN2O6H19C26 (1)

Stoich.:

AB2C6D19E26 (1)

Weight, g/mol:

448.15086

ΔHf, kcal/mol:

-85.85

Dipole, Da:

1.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.845358

Charge, e:

 -1

Chem-info

IUPAC name:

N-[6-[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy]pyridin-3-yl]-N-oxidohydroxylamine

Drug info:

PubChemData

Smile

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OS(=O)(=O)C6=CC=C(C=C6)C#N

DOS

IR

Vibrations