Geometry & MOs

Info

ID:	432062
PubChem CID:	135172194
Reduced:	SO3N4C22H32 (1)
Stoich.:	AB3C4D22E32 (1)
Weight, g/mol:	449.252586
ΔH_f, kcal/mol:	-92.82
Dipole, Da:	6.55
IP(EA), eV:	-8.96(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate

Drug info:

PubChemData

Smile

CC1=NN=C(S1)NC2=C(C=CC(=C2)[C@H](C)CC(=O)O)N(CC(C)C)C3CCOCC3

DOS

IR

Vibrations