Geometry & MOs

Info

ID:	137950
PubChem CID:	52289643
Reduced:	FN2S2O5H16C23 (1)
Stoich.:	AB2C2D5E16F23 (1)
Weight, g/mol:	408.161997
ΔH_f, kcal/mol:	-26.16
Dipole, Da:	7.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.141901
Charge, e:	0

Chem-info

IUPAC name:

(3S)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1S(=O)(=O)NC2=CC=CC(=C2)C#C)S(=O)(=O)[N-]C3=CC=CC(=C3)C#C)F

DOS

IR

Vibrations