Geometry & MOs

Info

ID:	444921
PubChem CID:	135263933
Reduced:	O3N4C33H38 (1)
Stoich.:	A3B4C33D38 (1)
Weight, g/mol:	468.216141
ΔH_f, kcal/mol:	-66.13
Dipole, Da:	10.65
IP(EA), eV:	-8.96(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@H](C3=CC4=C(CCN(C4)C(=O)C5=C(C(=CC(=C5C)C)C)C)C=C3)[C@@H](C)C(=O)O)C)N=N1

DOS

IR

Vibrations