Geometry & MOs

Info

ID:	177675
PubChem CID:	76212874
Reduced:	SO3N5H20C22 (1)
Stoich.:	AB3C5D20E22 (1)
Weight, g/mol:	396.113036
ΔH_f, kcal/mol:	-0.01
Dipole, Da:	10.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.046259
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(NC2=CC=CC=C2N=C1C3=C(SC(=O)NC3=O)[O-])C4CNNC4C5=CC=CC=C5

DOS

IR

Vibrations