Geometry & MOs

Info

ID:	392968
PubChem CID:	135018727
Reduced:	BrSO3H5C8 (1)
Stoich.:	ABC3D5E8 (1)
Weight, g/mol:	312.147393
ΔH_f, kcal/mol:	-42.88
Dipole, Da:	4.18
IP(EA), eV:	-9.87(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methoxyphenyl)-1-(1-nitroethyl)-3,4-dihydro-1H-isoquinoline

Drug info:

PubChemData

Smile

C1=C(SC(=C1)Br)C(C#CC(=O)O)O

DOS

IR

Vibrations