Geometry & MOs

Info

ID:	41936
PubChem CID:	8147868
Reduced:	NO5H20C22 (1)
Stoich.:	AB5C20D22 (1)
Weight, g/mol:	379.141973
ΔH_f, kcal/mol:	-112.04
Dipole, Da:	4.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.261363
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzoxazol-2-yl)-4-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]but-3-enoic acid

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C(=C1)C[C@@H](O2)C)/C=C(\CC(=O)[O-])/C3=NC4=CC=CC=C4O3

DOS

IR

Vibrations