Geometry & MOs

Info

ID:	444929
PubChem CID:	135264004
Reduced:	IN2O2C9H9 (1)
Stoich.:	AB2C2D9E9 (1)
Weight, g/mol:	477.252861
ΔH_f, kcal/mol:	34.0
Dipole, Da:	5.61
IP(EA), eV:	-9.56(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanenitrile

Drug info:

PubChemData

Smile

C1CNCC2=C1C(=CC(=C2)I)[N+](=O)[O-]

DOS

IR

Vibrations