Geometry & MOs

Info

ID:	73671
PubChem CID:	48419717
Reduced:	O2N4C21H28 (1)
Stoich.:	A2B4C21D28 (1)
Weight, g/mol:	330.064983
ΔH_f, kcal/mol:	-28.55
Dipole, Da:	4.36
IP(EA), eV:	-8.81(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=NN(C=C1)C2=CC=CC(=C2)C(=O)N3CCC(CC3)CN4CCOCC4

DOS

IR

Vibrations