Geometry & MOs

Info

ID:	243722
PubChem CID:	99234336
Reduced:	ClSN2O4H19C20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	405.241627
ΔH_f, kcal/mol:	-117.55
Dipole, Da:	3.27
IP(EA), eV:	-8.59(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(cyanomethyl)phenoxy]-N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)CNC(=O)[C@@]23CCC(=O)N2C4=C(S3)C=CC(=C4)Cl

DOS

IR

Vibrations