Geometry & MOs

Info

ID:	166851
PubChem CID:	74743976
Reduced:	Cl2N2O4C23H25 (1)
Stoich.:	A2B2C4D23E25 (1)
Weight, g/mol:	497.17597
ΔH_f, kcal/mol:	-105.49
Dipole, Da:	6.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760673
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(2,5-diphenylpyrazole-3-carbonyl)piperazin-1-ium-1-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)C3=CC(=C(C=C3)Cl)Cl)O

DOS

IR

Vibrations