Geometry & MOs

Info

ID:	192936
PubChem CID:	78326407
Reduced:	N5O5H11C17 (1)
Stoich.:	A5B5C11D17 (1)
Weight, g/mol:	356.083078
ΔH_f, kcal/mol:	37.39
Dipole, Da:	11.73
IP(EA), eV:	-10.09(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(furan-2-yl)prop-2-enoate

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=O)N(C2=O)N=CC3=C(C(=CC=C3)[N+](=O)[O-])OCC#N)C=C1

DOS

IR

Vibrations