Geometry & MOs

Info

ID:	30591
PubChem CID:	841546
Reduced:	SN2O3H16C18 (1)
Stoich.:	AB2C3D16E18 (1)
Weight, g/mol:	321.136493
ΔH_f, kcal/mol:	-57.88
Dipole, Da:	5.71
IP(EA), eV:	-8.9(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-oxochromene-3-carboxamide

Drug info:

PubChemData

Smile

CC(=O)C1=C(NC(=S)N[C@@H]1C2=CC(=C(C=C2)O)O)C3=CC=CC=C3

DOS

IR

Vibrations