Geometry & MOs

Info

ID:	444925
PubChem CID:	135264000
Reduced:	O3N4C29H30 (1)
Stoich.:	A3B4C29D30 (1)
Weight, g/mol:	459.190654
ΔH_f, kcal/mol:	-37.03
Dipole, Da:	8.23
IP(EA), eV:	-9.36(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations