Geometry & MOs

Info

ID:	136760
PubChem CID:	52096162
Reduced:	SN5O5H11C17 (1)
Stoich.:	AB5C5D11E17 (1)
Weight, g/mol:	456.089226
ΔH_f, kcal/mol:	52.81
Dipole, Da:	4.27
IP(EA), eV:	-9.08(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[(Z)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3-methylbenzoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2=CC=C(O2)/C=C\3/C(=N)N4C(=NC3=O)SC=N4)[N+](=O)[O-]

DOS

IR

Vibrations