Geometry & MOs

Info

ID:	37091
PubChem CID:	8016817
Reduced:	N2O4C20H23 (1)
Stoich.:	A2B4C20D23 (1)
Weight, g/mol:	401.183838
ΔH_f, kcal/mol:	-76.46
Dipole, Da:	4.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.972669
Charge, e:	0

Chem-info

IUPAC name:

(2S)-3-methyl-2-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoylamino]butanoic acid

Drug info:

PubChemData

Smile

C[NH+]1CCC2=C(C1)C(=C3C(=C2CNC(=O)C4=CC=CC=C4)OCO3)OC

DOS

IR

Vibrations