Geometry & MOs

Info

ID:	444907
PubChem CID:	135263909
Reduced:	BrNOH16C17 (1)
Stoich.:	ABCD16E17 (1)
Weight, g/mol:	489.183461
ΔH_f, kcal/mol:	2.36
Dipole, Da:	6.18
IP(EA), eV:	-9.32(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2=C(CN(C1)C(=O)C3=CC=CC=C3)C=C(C=C2)Br

DOS

IR

Vibrations