Geometry & MOs

Info

ID:	192381
PubChem CID:	78263363
Reduced:	SN2O8H15C16 (1)
Stoich.:	AB2C8D15E16 (1)
Weight, g/mol:	475.069689
ΔH_f, kcal/mol:	-189.53
Dipole, Da:	9.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.122395
Charge, e:	-1

Chem-info

IUPAC name:

4-[[4-chloro-2-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

CCOC1=CC(=CC(=C1[O-])[N+](=O)[O-])C=C2C(=O)N(C(=O)S2)C(C)C(=O)OC

DOS

IR

Vibrations