Geometry & MOs

Info

ID:	149185
PubChem CID:	53788857
Reduced:	IN4C9H9 (1)
Stoich.:	AB4C9D9 (1)
Weight, g/mol:	446.205301
ΔH_f, kcal/mol:	93.56
Dipole, Da:	1.64
IP(EA), eV:	-8.6(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CC2=NNN=C2)I)N

DOS

IR

Vibrations