Geometry & MOs

Info

ID:	135681
PubChem CID:	51914285
Reduced:	N2O7C20H21 (1)
Stoich.:	A2B7C20D21 (1)
Weight, g/mol:	400.109293
ΔH_f, kcal/mol:	-180.58
Dipole, Da:	5.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757107
Charge, e:	0

Chem-info

IUPAC name:

[2-(N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]anilino)-2-oxoethyl] 2-(methylamino)benzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)OCC2=C3CCC(=[NH+]C(=O)C)CC3OC(=C2)O)[N+](=O)[O-]

DOS

IR

Vibrations