Geometry & MOs

Info

ID:	439451
PubChem CID:	135229225
Reduced:	N2O2H12C13 (1)
Stoich.:	A2B2C12D13 (1)
Weight, g/mol:	679.9669
ΔH_f, kcal/mol:	62.03
Dipole, Da:	2.59
IP(EA), eV:	-7.32(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12aS)-9-[[5-(hydroxymethyl)-2,3-diiodo-4-methylphenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

Drug info:

PubChemData

Smile

CO[N+]1=CC=CC2=C1C3=C(C=CC=[N+]3O)C=C2

DOS

IR

Vibrations