Geometry & MOs

Info

ID:	124077
PubChem CID:	50872031
Reduced:	SN3O4H13C19 (1)
Stoich.:	AB3C4D13E19 (1)
Weight, g/mol:	515.130363
ΔH_f, kcal/mol:	-7.02
Dipole, Da:	6.61
IP(EA), eV:	-8.82(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)[N+](=O)[O-])/C=C/4\C(=O)NC(=O)S4

DOS

IR

Vibrations