Geometry & MOs

Info

ID:	166525
PubChem CID:	74703868
Reduced:	N2O6H21C26 (1)
Stoich.:	A2B6C21D26 (1)
Weight, g/mol:	434.219215
ΔH_f, kcal/mol:	-35.29
Dipole, Da:	11.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767775
Charge, e:	1

Chem-info

IUPAC name:

1-[3-(1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CCC3=CC=CC=C3)C4=CC=CC=C4[N+](=O)[O-])[O-]

DOS

IR

Vibrations