Geometry & MOs

Info

ID:	41916
PubChem CID:	8147826
Reduced:	FOSN3C20H23 (1)
Stoich.:	ABCD3E20F23 (1)
Weight, g/mol:	299.061614
ΔH_f, kcal/mol:	-26.94
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771780
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzoxazol-2-yl)-4-(5-methylthiophen-2-yl)but-3-enoic acid

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=CC=C(C=C1)F)[NH2+]CC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations