Geometry & MOs

Info

ID:	214932
PubChem CID:	85083871
Reduced:	I2N3O5H14C21 (1)
Stoich.:	A2B3C5D14E21 (1)
Weight, g/mol:	640.89446
ΔH_f, kcal/mol:	-62.05
Dipole, Da:	5.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.044796
Charge, e:	0

Chem-info

IUPAC name:

6-(4-hydroxybenzoyl)-1,3-bis(iodomethyl)-5-(4-oxocyclohexa-2,5-dien-1-ylidene)pyrrolo[2,3-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

C1=CC(=O)C=CC1=C2C3=C([NH+]=C2C(=O)C4=CC=C(C=C4)O)N(C(=O)N(C3=O)CI)CI

DOS

IR

Vibrations