Geometry & MOs

Info

ID:	41912
PubChem CID:	8147811
Reduced:	O2N3C21H21 (1)
Stoich.:	A2B3C21D21 (1)
Weight, g/mol:	347.011599
ΔH_f, kcal/mol:	8.4
Dipole, Da:	8.33
IP(EA), eV:	-9.01(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzoxazol-2-yl)-4-(3,4-dichlorophenyl)but-3-enoic acid

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=CC=CC=C1)NCC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations