Geometry & MOs

Info

ID:	38217
PubChem CID:	8028108
Reduced:	SN3O3C22H29 (1)
Stoich.:	AB3C3D22E29 (1)
Weight, g/mol:	354.145381
ΔH_f, kcal/mol:	-125.54
Dipole, Da:	2.61
IP(EA), eV:	-9.12(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3S)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)NC1CCCC1)NC(=O)[C@@H]2CS[C@@H]3N2C(=O)C4=CC=CC=C34

DOS

IR

Vibrations