Geometry & MOs

Info

ID:

312856

PubChem CID:

126609251

Reduced:

N5O7H35C42 (1)

Stoich.:

A5B7C35D42 (1)

Weight, g/mol:

457.163771

ΔHf, kcal/mol:

-49.09

Dipole, Da:

7.1

IP(EA), eV:

 -8.72(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1OCC3=CC(=CC(=C3)[N+](=O)[O-])COC4=C(C=C5C(=C4)N=C[C@@H]6CC7=CC=CC=C7N6C5=O)OC)NCC8CC9=CC=CC=C9N8C2=O

DOS

IR

Vibrations