Geometry & MOs

Info

ID:	88584
PubChem CID:	49955573
Reduced:	BrSN3O4H25C28 (1)
Stoich.:	ABC3D4E25F28 (1)
Weight, g/mol:	226.02314
ΔH_f, kcal/mol:	-48.45
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.879590
Charge, e:	-1

Chem-info

IUPAC name:

7-methyl-1,2,3,4-tetrahydroquinoline;bromide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)/C=C\2/C(=O)N(C(=NCC3=CC=CC=C3)S2)CC4=CC=CC=C4.[Br-]

DOS

IR

Vibrations