Geometry & MOs

Info

ID:	135861
PubChem CID:	51950716
Reduced:	ClSN3O3H12C14 (1)
Stoich.:	ABC3D3E12F14 (1)
Weight, g/mol:	385.188923
ΔH_f, kcal/mol:	21.38
Dipole, Da:	4.18
IP(EA), eV:	-9.12(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

Drug info:

PubChemData

Smile

C1[C@@H]([C@@H]1[N+](=O)[O-])C(=O)N=C2N(C=CS2)CC3=CC=CC=C3Cl

DOS

IR

Vibrations