Geometry & MOs

Info

ID:	444943
PubChem CID:	135264029
Reduced:	O3N4C34H40 (1)
Stoich.:	A3B4C34D40 (1)
Weight, g/mol:	482.231791
ΔH_f, kcal/mol:	-71.17
Dipole, Da:	10.44
IP(EA), eV:	-8.94(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations