Geometry & MOs

Info

ID:	242989
PubChem CID:	99214846
Reduced:	N2O3C21H30 (1)
Stoich.:	A2B3C21D30 (1)
Weight, g/mol:	421.239913
ΔH_f, kcal/mol:	-124.1
Dipole, Da:	1.33
IP(EA), eV:	-8.72(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[(2S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@H](O1)C)[C@@H](C)CNC(=O)C2=C(C3=C(C=CC(=C3O2)C)C)C

DOS

IR

Vibrations