Geometry & MOs

Info

ID:	136005
PubChem CID:	51964339
Reduced:	SN3O4C16H26 (1)
Stoich.:	AB3C4D16E26 (1)
Weight, g/mol:	355.156577
ΔH_f, kcal/mol:	-72.45
Dipole, Da:	8.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754560
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline

Drug info:

PubChemData

Smile

C[C@@H](CNC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-])C[NH+]2CCCCC2

DOS

IR

Vibrations