Geometry & MOs

Info

ID:	217326
PubChem CID:	85087624
Reduced:	N5O6C14H20 (1)
Stoich.:	A5B6C14D20 (1)
Weight, g/mol:	353.162708
ΔH_f, kcal/mol:	-129.91
Dipole, Da:	4.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.874957
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CN1C(=O)C2C(=NC(=[N+]2C)[N+](=O)[O-])N(C1=O)CCOC3CCCCO3

DOS

IR

Vibrations