Geometry & MOs

Info

ID:	177674
PubChem CID:	76212647
Reduced:	SN4O6H22C28 (1)
Stoich.:	AB4C6D22E28 (1)
Weight, g/mol:	434.128686
ΔH_f, kcal/mol:	-25.97
Dipole, Da:	4.82
IP(EA), eV:	-8.53(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

2,4-dioxo-5-[2-(3-phenylpyrazolidin-4-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]-1,3-thiazin-6-olate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C=C2C(=O)N(C(=N2)SCC(=C3C(=O)ON=[N+]3C4=CC=CC=C4)[O-])C5=CC=CC=C5)OC

DOS

IR

Vibrations