Geometry & MOs

Info

ID:	122027
PubChem CID:	50790188
Reduced:	N3O3C23H23 (1)
Stoich.:	A3B3C23D23 (1)
Weight, g/mol:	457.18017
ΔH_f, kcal/mol:	-49.98
Dipole, Da:	4.25
IP(EA), eV:	-8.99(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethoxyphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)CNC(=O)N1CC2=CC=CC=C2N3C=CC=C3C1C4=CC=CC=C4

DOS

IR

Vibrations