Geometry & MOs

Info

ID:	425589
PubChem CID:	135126822
Reduced:	ON2C15H16 (1)
Stoich.:	AB2C15D16 (1)
Weight, g/mol:	555.233782
ΔH_f, kcal/mol:	-7.34
Dipole, Da:	3.35
IP(EA), eV:	-8.09(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-[[3-(furan-2-ylmethylsulfanyl)-2-oxaspiro[4.7]dodecan-1-yl]methylidene]-5-imino-2-(4-methylpiperidin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

C1CC(OC1)C2NC3=CC=CC4=C3C(=CC=C4)N2

DOS

IR

Vibrations