Geometry & MOs

Info

ID:	67552
PubChem CID:	46506697
Reduced:	SN2O4H22C25 (1)
Stoich.:	AB2C4D22E25 (1)
Weight, g/mol:	595.02128
ΔH_f, kcal/mol:	-86.07
Dipole, Da:	3.9
IP(EA), eV:	-8.91(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[2-[3-(4-bromo-2-fluorophenyl)-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C3=CC=CC=C3C(=O)/C(=C\NC4=CC=C(C=C4)C(=O)C)/S2(=O)=O

DOS

IR

Vibrations