Geometry & MOs

Info

ID:	11259
PubChem CID:	112591
Reduced:	SN2O5C21H21 (1)
Stoich.:	AB2C5D21E21 (1)
Weight, g/mol:	413.117118
ΔH_f, kcal/mol:	-120.96
Dipole, Da:	8.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.128429
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-ethyl-1,3-benzoxazol-3-ium-5-sulfonic acid

Drug info:

PubChemData

Smile

CC[N+]1=C(OC2=C1C=C(C=C2)S(=O)(=O)O)C=CC=CN(C3=CC=CC=C3)C(=O)C

DOS

IR

Vibrations