Geometry & MOs

Info

ID:	166058
PubChem CID:	74631233
Reduced:	BrO2N4C15H21 (1)
Stoich.:	AB2C4D15E21 (1)
Weight, g/mol:	418.086152
ΔH_f, kcal/mol:	-36.92
Dipole, Da:	4.15
IP(EA), eV:	-8.9(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[5-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoate

Drug info:

PubChemData

Smile

CC1C(C(NN1)O)CCC(=O)NN=C(C)C2=CC=C(C=C2)Br

DOS

IR

Vibrations