Geometry & MOs

Info

ID:	41909
PubChem CID:	8147802
Reduced:	SO2N3C21H22 (1)
Stoich.:	AB2C3D21E22 (1)
Weight, g/mol:	338.102848
ΔH_f, kcal/mol:	20.94
Dipole, Da:	8.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833078
Charge, e:	-1

Chem-info

IUPAC name:

(E)-3-(1,3-benzoxazol-2-yl)-4-(2,3-dimethoxyphenyl)but-3-enoate

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=CC=CC=C1)[NH2+]CC2=NC3=C(C(=CS3)C4=CC=CO4)C(=O)N2

DOS

IR

Vibrations