Geometry & MOs

Info

ID:	80902
PubChem CID:	49847020
Reduced:	OSF3N3C17H22 (1)
Stoich.:	ABC3D3E17F22 (1)
Weight, g/mol:	535.271607
ΔH_f, kcal/mol:	-152.88
Dipole, Da:	10.27
IP(EA), eV:	-8.44(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-but-2-enedioic acid;2-(cyclohexylmethyl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

Drug info:

PubChemData

Smile

CC(C)(C)C(CCC1=CC=C(C=C1)C(F)(F)F)(CN2C(=S)N=CN2)O

DOS

IR

Vibrations