Geometry & MOs

Info

ID:	187825
PubChem CID:	77630639
Reduced:	O4N5C27H34 (1)
Stoich.:	A4B5C27D34 (1)
Weight, g/mol:	400.211055
ΔH_f, kcal/mol:	-98.95
Dipole, Da:	1.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803207
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-1-oxopropan-2-yl]-2-cyclopentylacetamide

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=NC(=NC2=[N+](C1=O)CCC)C3C4CCC3CN(C4)CC(=O)OCC5=CC=CC=C5

DOS

IR

Vibrations