Geometry & MOs

Info

ID:	64071
PubChem CID:	29195990
Reduced:	ClSN3O4C23H24 (1)
Stoich.:	ABC3D4E23F24 (1)
Weight, g/mol:	392.209993
ΔH_f, kcal/mol:	-92.51
Dipole, Da:	4.02
IP(EA), eV:	-8.39(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N=C2N(C(=O)[C@H](S2)CC(=O)NC3=CC(=C(C=C3)OC)OC)C4CC4)Cl

DOS

IR

Vibrations