Geometry & MOs

Info

ID:	133228
PubChem CID:	51495771
Reduced:	ON5C23H25 (1)
Stoich.:	AB5C23D25 (1)
Weight, g/mol:	302.108899
ΔH_f, kcal/mol:	38.88
Dipole, Da:	6.49
IP(EA), eV:	-8.93(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-isoquinolin-1-ylsulfanyl-N-[(3S)-oxan-3-yl]acetamide

Drug info:

PubChemData

Smile

CCC1=NC(=NC=C1C(=O)N[C@@H](C2=CC=CC=C2)C3=CN=CC=C3)N4CCCC4

DOS

IR

Vibrations