Geometry & MOs

Info

ID:

81420

PubChem CID:

49854706

Reduced:

NO15H36C39 (1)

Stoich.:

AB15C36D39 (1)

Weight, g/mol:

510.230077

ΔHf, kcal/mol:

-515.7

Dipole, Da:

5.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.819707

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[(5,6-diphenylpyrazin-2-yl)methyl-propan-2-ylamino]butoxy]-N-methylsulfonylacetamide

Drug info:

PubChemData

Smile

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

DOS

IR

Vibrations