Geometry & MOs

Info

ID:	79626
PubChem CID:	49829771
Reduced:	SN2O3C23H24 (1)
Stoich.:	AB2C3D23E24 (1)
Weight, g/mol:	423.204573
ΔH_f, kcal/mol:	-47.71
Dipole, Da:	5.66
IP(EA), eV:	-8.66(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(4-butoxy-3-methoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C=CC(=O)N2CCC(CC2)C3=NC4=CC=CC=C4S3)OC

DOS

IR

Vibrations