Geometry & MOs

Info

ID:	216961
PubChem CID:	85087037
Reduced:	O2N3H17C19 (1)
Stoich.:	A2B3C17D19 (1)
Weight, g/mol:	323.130363
ΔH_f, kcal/mol:	37.1
Dipole, Da:	3.4
IP(EA), eV:	-8.99(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]butanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CN=C(N2)CC3=CC=C(C=C3)C=CC(=O)NO

DOS

IR

Vibrations