Geometry & MOs

Info

ID:	31876
PubChem CID:	3722009
Reduced:	ClSN2O4H14C21 (1)
Stoich.:	ABC2D4E14F21 (1)
Weight, g/mol:	368.152478
ΔH_f, kcal/mol:	-45.56
Dipole, Da:	2.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.901543
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-benzoxazol-2-yl)-3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one

Drug info:

PubChemData

Smile

C1=CC=[N+](C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations