Geometry & MOs

Info

ID:	149876
PubChem CID:	53789556
Reduced:	SO2N5C16H21 (1)
Stoich.:	AB2C5D16E21 (1)
Weight, g/mol:	257.177964
ΔH_f, kcal/mol:	-15.43
Dipole, Da:	7.11
IP(EA), eV:	-8.91(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydroisoquinoline

Drug info:

PubChemData

Smile

CC(=O)NCC1=CC(=CC=C1)C2=CSC(=N2)N(CCOC)C(=N)N

DOS

IR

Vibrations