Geometry & MOs

Info

ID:	444940
PubChem CID:	135264024
Reduced:	O3N4C28H28 (1)
Stoich.:	A3B4C28D28 (1)
Weight, g/mol:	486.251858
ΔH_f, kcal/mol:	-27.61
Dipole, Da:	5.41
IP(EA), eV:	-9.18(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(6-methoxy-4-methylpyridin-3-yl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@H](CC(=O)O)C3=CC4=C(CCN(C4)C(=O)C5=CC=CC=C5)C=C3)C)N=N1

DOS

IR

Vibrations