Geometry & MOs

Info

ID:	41939
PubChem CID:	8147875
Reduced:	FO2N3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	349.088498
ΔH_f, kcal/mol:	-40.69
Dipole, Da:	8.73
IP(EA), eV:	-9.07(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-oxocyclohexa-2,5-dien-1-ylidene)-2-(4-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-ylidene)propanenitrile

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=CC=C(C=C1)F)NCC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations