Geometry & MOs

Info

ID:	167122
PubChem CID:	74783570
Reduced:	SO3N5C27H27 (1)
Stoich.:	AB3C5D27E27 (1)
Weight, g/mol:	515.199111
ΔH_f, kcal/mol:	-7.23
Dipole, Da:	7.59
IP(EA), eV:	-8.83(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-butoxy-N-[2-(4-oxo-6-phenyl-1,3-diazinan-2-yl)-5-thiophen-2-ylpyrazol-3-yl]benzamide

Drug info:

PubChemData

Smile

CC(C)OC1=CC=C(C=C1)C(=O)NC2=CC(=NN2C3NC(CC(=O)N3)C4=CC=CC=C4)C5=CC=CS5

DOS

IR

Vibrations