Geometry & MOs

Info

ID:	166457
PubChem CID:	74691178
Reduced:	O2N3C18H18 (1)
Stoich.:	A2B3C18D18 (1)
Weight, g/mol:	380.99603
ΔH_f, kcal/mol:	-4.16
Dipole, Da:	1.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.040056
Charge, e:	0

Chem-info

IUPAC name:

6-[2-(3-bromo-4-ethoxyphenyl)ethenyl]-5-nitro-5H-pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC2=NC=C(C(=O)[NH+]2C=C1)C(=O)NC3=CC(=C(C=C3)C)C

DOS

IR

Vibrations