Geometry & MOs

Info

ID:	241975
PubChem CID:	96024877
Reduced:	NO4C14H19 (1)
Stoich.:	AB4C14D19 (1)
Weight, g/mol:	269.123821
ΔH_f, kcal/mol:	-174.75
Dipole, Da:	4.79
IP(EA), eV:	-8.89(0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S)-7,8-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzenethiol

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)[C@H](NCC2)[C@H]([C@@H](C(=O)O)O)O

DOS

IR

Vibrations