Geometry & MOs

Info

ID:	41919
PubChem CID:	8147836
Reduced:	NO3H14C21 (1)
Stoich.:	AB3C14D21 (1)
Weight, g/mol:	329.105193
ΔH_f, kcal/mol:	-2.88
Dipole, Da:	1.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.732514
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzoxazol-2-yl)-4-naphthalen-2-ylbut-3-enoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)/C=C(\CC(=O)[O-])/C3=NC4=CC=CC=C4O3

DOS

IR

Vibrations