Geometry & MOs

Info

ID:	41952
PubChem CID:	8147909
Reduced:	OSN4C21H21 (1)
Stoich.:	ABC4D21E21 (1)
Weight, g/mol:	413.119798
ΔH_f, kcal/mol:	61.57
Dipole, Da:	8.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.779734
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[NH+]([C@@H](C1)C2=NC3=CC=CC=C3S2)CC4=NC(=O)C5=CC=CC=C5N4

DOS

IR

Vibrations