Geometry & MOs

Info

ID:	444924
PubChem CID:	135263989
Reduced:	O3N5C31H35 (1)
Stoich.:	A3B5C31D35 (1)
Weight, g/mol:	482.231791
ΔH_f, kcal/mol:	-12.09
Dipole, Da:	6.21
IP(EA), eV:	-8.86(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations