Geometry & MOs

Info

ID:	126068
PubChem CID:	50950222
Reduced:	N3O5C20H23 (1)
Stoich.:	A3B5C20D23 (1)
Weight, g/mol:	274.215747
ΔH_f, kcal/mol:	-160.2
Dipole, Da:	7.5
IP(EA), eV:	-8.82(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9aS)-2-(6-methyl-2-propylpyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC(=O)C2=CC=CO2)C(=O)N[C@H]3C[C@H](N(C3)C)C(=O)OC

DOS

IR

Vibrations