Geometry & MOs

Info

ID:	64103
PubChem CID:	29196157
Reduced:	SN3O3C28H29 (1)
Stoich.:	AB3C3D28E29 (1)
Weight, g/mol:	340.178693
ΔH_f, kcal/mol:	-68.29
Dipole, Da:	4.53
IP(EA), eV:	-8.65(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC(=O)C[C@H]2C(=O)N(C(=NC3=CC=CC4=CC=CC=C43)S2)C[C@H]5CCCO5

DOS

IR

Vibrations