Geometry & MOs

Info

ID:	138593
PubChem CID:	52389908
Reduced:	SO2N5C16H19 (1)
Stoich.:	AB2C5D16E19 (1)
Weight, g/mol:	345.125946
ΔH_f, kcal/mol:	-19.69
Dipole, Da:	4.08
IP(EA), eV:	-8.88(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-2-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCC1=NC(=NN1)SCC(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)N

DOS

IR

Vibrations