Geometry & MOs

Info

ID:	137722
PubChem CID:	52251665
Reduced:	O2N3C24H27 (1)
Stoich.:	A2B3C24D27 (1)
Weight, g/mol:	388.164774
ΔH_f, kcal/mol:	6.79
Dipole, Da:	5.87
IP(EA), eV:	-8.94(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CN2CCN(CC2)C(=O)C3=CC=CC=C3CC4=CC=CC=C4

DOS

IR

Vibrations