Geometry & MOs

Info

ID:	444931
PubChem CID:	135264012
Reduced:	AuO2N4C6H14 (1)
Stoich.:	AB2C4D6E14 (1)
Weight, g/mol:	510.263091
ΔH_f, kcal/mol:	-6.76
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750000
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

Drug info:

PubChemData

Smile

C(C[C@@H](C(=O)O)N)CN=C(N)N.[Au]

DOS

IR

Vibrations