Geometry & MOs

Info

ID:	145023
PubChem CID:	53449440
Reduced:	NO3C19H20 (1)
Stoich.:	AB3C19D20 (1)
Weight, g/mol:	381.148418
ΔH_f, kcal/mol:	-54.03
Dipole, Da:	8.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.089830
Charge, e:	-1

Chem-info

IUPAC name:

3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]butanoate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations