Geometry & MOs

Info

ID:	192212
PubChem CID:	78246355
Reduced:	NO6C20H20 (1)
Stoich.:	AB6C20D20 (1)
Weight, g/mol:	516.148084
ΔH_f, kcal/mol:	-143.16
Dipole, Da:	37.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.930324
Charge, e:	-1

Chem-info

IUPAC name:

2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-benzylsulfanylpropanoate

Drug info:

PubChemData

Smile

CC1=C(OC2=C(C3=C(C=C12)C(=C(C(=O)O3)CC(=O)NC(C)C(=O)[O-])C)C)C

DOS

IR

Vibrations