Geometry & MOs

Info

ID:	193897
PubChem CID:	78451892
Reduced:	NOC13H20 (1)
Stoich.:	ABC13D20 (1)
Weight, g/mol:	479.145676
ΔH_f, kcal/mol:	-26.8
Dipole, Da:	1.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.160613
Charge, e:	0

Chem-info

IUPAC name:

3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2CCCC[NH2+]2)OC

DOS

IR

Vibrations