Geometry & MOs

Info

ID:	158785
PubChem CID:	56475044
Reduced:	SN3O3C25H31 (1)
Stoich.:	AB3C3D25E31 (1)
Weight, g/mol:	455.238434
ΔH_f, kcal/mol:	-99.02
Dipole, Da:	5.93
IP(EA), eV:	-9.25(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)N3CCC(CC3)NC(=O)C4=CSC=C4

DOS

IR

Vibrations