Geometry & MOs

Info

ID:	142796
PubChem CID:	53092287
Reduced:	S2N3O3H21C23 (1)
Stoich.:	A2B3C3D21E23 (1)
Weight, g/mol:	323.115758
ΔH_f, kcal/mol:	-37.61
Dipole, Da:	4.26
IP(EA), eV:	-8.81(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC(=O)NC2=C(C=CC(=C2)C)OCC3=CC(=O)N4C=CSC4=N3

DOS

IR

Vibrations