Geometry & MOs

Info

ID:	52536
PubChem CID:	12015434
Reduced:	SO2N5H11C16 (1)
Stoich.:	AB2C5D11E16 (1)
Weight, g/mol:	522.00311
ΔH_f, kcal/mol:	144.81
Dipole, Da:	3.78
IP(EA), eV:	-9.62(-2.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-amino-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=NN=C3N2N=C(S3)C4=CC(=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations