Geometry & MOs

Info

ID:	41950
PubChem CID:	8147907
Reduced:	N2O5C18H18 (1)
Stoich.:	A2B5C18D18 (1)
Weight, g/mol:	347.109233
ΔH_f, kcal/mol:	-143.75
Dipole, Da:	4.58
IP(EA), eV:	-8.82(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(2-methylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CNC(=O)CNC(=O)C2=CC3=C(C=C2)OCO3

DOS

IR

Vibrations