Geometry & MOs

Info

ID:	172788
PubChem CID:	75553303
Reduced:	SN3O3H20C21 (1)
Stoich.:	AB3C3D20E21 (1)
Weight, g/mol:	410.150467
ΔH_f, kcal/mol:	-38.84
Dipole, Da:	3.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.966129
Charge, e:	1

Chem-info

IUPAC name:

5-(4-methoxyphenyl)-1,3-dimethyl-6-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C)C2=NC3=[N+](C(=O)N(C(=O)C3=C2C4=CC=C(C=C4)OC)C)C

DOS

IR

Vibrations