Geometry & MOs

Info

ID:	174188
PubChem CID:	75737593
Reduced:	O2N5C20H24 (1)
Stoich.:	A2B5C20D24 (1)
Weight, g/mol:	434.0923
ΔH_f, kcal/mol:	51.45
Dipole, Da:	22.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.032007
Charge, e:	-1

Chem-info

IUPAC name:

5-[3-[3-(1,3-dimethylpyrazol-4-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-2,4-dioxo-1,3-thiazin-6-olate

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C(=CC(=N2)C3=CC=CO3)C(=O)N4CC[NH+]5CCCC5C4)C

DOS

IR

Vibrations