Geometry & MOs

Info

ID:	64154
PubChem CID:	29196996
Reduced:	SO2N3C20H26 (1)
Stoich.:	AB2C3D20E26 (1)
Weight, g/mol:	405.205242
ΔH_f, kcal/mol:	-6.98
Dipole, Da:	5.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.206111
Charge, e:	0

Chem-info

IUPAC name:

[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)S(=O)(=O)NC[C@@H](C2=CNC3=CC=CC=C32)[NH+](C)C

DOS

IR

Vibrations