Geometry & MOs

Info

ID:	308588
PubChem CID:	126497096
Reduced:	N4O5C29H30 (1)
Stoich.:	A4B5C29D30 (1)
Weight, g/mol:	445.163771
ΔH_f, kcal/mol:	-112.38
Dipole, Da:	7.37
IP(EA), eV:	-8.6(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=CC4CC5=CC=CC=C5N4C3=O)OC)CO)NC

DOS

IR

Vibrations