Geometry & MOs

Info

ID:	170050
PubChem CID:	75187848
Reduced:	SO3N4C18H22 (1)
Stoich.:	AB3C4D18E22 (1)
Weight, g/mol:	399.190654
ΔH_f, kcal/mol:	-54.07
Dipole, Da:	5.54
IP(EA), eV:	-9.11(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[2-(1-oxo-6,6a,7,8,9,10,10a,10b-octahydro-[1,2,4]triazino[4,5-b]indazol-2-yl)acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CCC1C(NC(NC1=O)SCC(=O)NC2=C(C=NO2)C3=CC=CC=C3)C

DOS

IR

Vibrations