Geometry & MOs

Info

ID:	192701
PubChem CID:	78302739
Reduced:	N3O4H21C23 (1)
Stoich.:	A3B4C21D23 (1)
Weight, g/mol:	417.132471
ΔH_f, kcal/mol:	-7.82
Dipole, Da:	11.2
IP(EA), eV:	-9.07(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-benzoyl-9-nitro-1,2,3,4,4a,13a-hexahydrochromeno[2,3-b][1,5]benzodiazepin-13-one

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)C3=C(O2)N(C4=C(C=C(C=C4)[N+](=O)[O-])N=C3)CC5=CC=CC=C5

DOS

IR

Vibrations