Geometry & MOs

Info

ID:	245518
PubChem CID:	99453654
Reduced:	ClN3O4H18C21 (1)
Stoich.:	AB3C4D18E21 (1)
Weight, g/mol:	463.192963
ΔH_f, kcal/mol:	-54.75
Dipole, Da:	3.66
IP(EA), eV:	-9.26(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

Drug info:

PubChemData

Smile

C1COCCN1C(=O)C2=CC=CC=C2NC(=O)C3=NOC(=C3)C4=CC=CC=C4Cl

DOS

IR

Vibrations