Geometry & MOs

Info

ID:	145843
PubChem CID:	53600852
Reduced:	ON5C14H17 (1)
Stoich.:	AB5C14D17 (1)
Weight, g/mol:	331.132077
ΔH_f, kcal/mol:	54.49
Dipole, Da:	7.76
IP(EA), eV:	-9.08(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-cyanoethyl)-N-(3-methylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCN(C1CC1)C(=O)CN2C=CN=C2C3=NC=CN=C3

DOS

IR

Vibrations