Geometry & MOs

Info

ID:	312857
PubChem CID:	126609255
Reduced:	N3O5H23C26 (1)
Stoich.:	A3B5C23D26 (1)
Weight, g/mol:	443.184506
ΔH_f, kcal/mol:	-35.03
Dipole, Da:	3.75
IP(EA), eV:	-8.75(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-9-[(3-ethyl-5-nitrophenyl)methoxy]-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1OCC3=CC(=CC(=C3)COC)[N+](=O)[O-])N=C[C@@H]4CC5=CC=CC=C5N4C2=O

DOS

IR

Vibrations