Geometry & MOs

Info

ID:	38207
PubChem CID:	8027979
Reduced:	O2N3C23H29 (1)
Stoich.:	A2B3C23D29 (1)
Weight, g/mol:	412.205873
ΔH_f, kcal/mol:	-78.74
Dipole, Da:	4.19
IP(EA), eV:	-8.24(0.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3S)-N-[(2S)-1-(4-ethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CC3=CC=CC=C3CN2)C

DOS

IR

Vibrations