Geometry & MOs

Info

ID:	183993
PubChem CID:	77100838
Reduced:	N3O4C12H17 (1)
Stoich.:	A3B4C12D17 (1)
Weight, g/mol:	266.199428
ΔH_f, kcal/mol:	-65.71
Dipole, Da:	6.31
IP(EA), eV:	-10.17(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-ethylbut-2-enoate

Drug info:

PubChemData

Smile

CCC(=CCN1C(=C(C(=N1)C)[N+](=O)[O-])C)C(=O)OC

DOS

IR

Vibrations