Geometry & MOs

Info

ID:	164992
PubChem CID:	74480593
Reduced:	N2C19H27 (1)
Stoich.:	A2B19C27 (1)
Weight, g/mol:	278.023552
ΔH_f, kcal/mol:	30.49
Dipole, Da:	2.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758105
Charge, e:	-1

Chem-info

IUPAC name:

2-[2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-6-oxo-5H-pyrimidin-4-olate

Drug info:

PubChemData

Smile

CCCN1C=C2CC3C(CC(C[NH+]3C)C)C4=C2C1=CC=C4

DOS

IR

Vibrations