Geometry & MOs

Info

ID:	151216
PubChem CID:	53790916
Reduced:	SN5O6C31H44 (1)
Stoich.:	AB5C6D31E44 (1)
Weight, g/mol:	339.168188
ΔH_f, kcal/mol:	-99.5
Dipole, Da:	8.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789278
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(2,2-dimethoxyethylamino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC=CC(=C1[N+](=O)[O-])[N+]2(C(=O)N=NC2=O)C3=CC=CC=C3

DOS

IR

Vibrations