Geometry & MOs

Info

ID:	139007
PubChem CID:	52456846
Reduced:	NSO3C17H18 (1)
Stoich.:	ABC3D17E18 (1)
Weight, g/mol:	411.215806
ΔH_f, kcal/mol:	-39.83
Dipole, Da:	2.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807029
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]urea

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(=NS(=O)(=O)C2=CC(=C(C=C2)C)C)[O-])C

DOS

IR

Vibrations