Geometry & MOs

Info

ID:	185296
PubChem CID:	77281993
Reduced:	N3F5O5C34H35 (1)
Stoich.:	A3B5C5D34E35 (1)
Weight, g/mol:	284.103516
ΔH_f, kcal/mol:	-384.32
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755176
Charge, e:	1

Chem-info

IUPAC name:

1,3-dimethyl-6-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-5-ium-2,4,7-trione

Drug info:

PubChemData

Smile

CC1=[N+](C(=O)N(C(=O)C1C2=C(C(=CC=C2)OCCCCC(=O)O)F)C[C@@H](C3=CC=CC=C3)N(C)C)CC4=C(C=CC=C4F)C(F)(F)F

DOS

IR

Vibrations