Geometry & MOs

Info

ID:	444885
PubChem CID:	135263804
Reduced:	O3N4H24C26 (1)
Stoich.:	A3B4C24D26 (1)
Weight, g/mol:	524.278741
ΔH_f, kcal/mol:	-9.82
Dipole, Da:	4.94
IP(EA), eV:	-9.23(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)C(CC(=O)O)C3=CC4=C(CCN(C4)C(=O)C5=CC=CC=C5)C=C3)N=N1

DOS

IR

Vibrations