Geometry & MOs

Info

ID:	217729
PubChem CID:	85088278
Reduced:	N2B3O6C16H16 (1)
Stoich.:	A2B3C6D16E16 (1)
Weight, g/mol:	392.066281
ΔH_f, kcal/mol:	-70.43
Dipole, Da:	1.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757058
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxyphenoxy]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

[B]C1[B]C1([B])CN(C=O)C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O

DOS

IR

Vibrations