Geometry & MOs

Info

ID:	243569
PubChem CID:	99226888
Reduced:	SN3O6H21C22 (1)
Stoich.:	AB3C6D21E22 (1)
Weight, g/mol:	411.215806
ΔH_f, kcal/mol:	-96.66
Dipole, Da:	2.58
IP(EA), eV:	-8.97(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-5-methoxy-2-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)OC2=NC=CC(=C2)CNC(=O)C3=CC(=CC(=C3)S(=O)(=O)C)[N+](=O)[O-])C

DOS

IR

Vibrations