Geometry & MOs

Info

ID:	41941
PubChem CID:	8147877
Reduced:	NO5H20C21 (1)
Stoich.:	AB5C20D21 (1)
Weight, g/mol:	367.141973
ΔH_f, kcal/mol:	-110.19
Dipole, Da:	2.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.485166
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methoxy-2-propan-2-yloxyphenyl)but-3-enoic acid

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=CC=C1OC)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3O2

DOS

IR

Vibrations