Geometry & MOs

Info

ID:	141978
PubChem CID:	52961169
Reduced:	SO2N5C21H28 (1)
Stoich.:	AB2C5D21E28 (1)
Weight, g/mol:	452.099981
ΔH_f, kcal/mol:	-44.48
Dipole, Da:	7.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815644
Charge, e:	0

Chem-info

IUPAC name:

2-[(E)-7aH-1,3-benzoxazol-2-ylideneamino]-N'-[2-(4-chlorophenoxy)acetyl]-4-methylpyrimidine-5-carbohydrazide

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)SCCN3CCCCC3)CCC4=CC=CC=C4

DOS

IR

Vibrations