Geometry & MOs

Info

ID:

40047

PubChem CID:

8143484

Reduced:

N2O4C18H23 (1)

Stoich.:

A2B4C18D23 (1)

Weight, g/mol:

422.165071

ΔHf, kcal/mol:

-116.96

Dipole, Da:

8.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.811685

Charge, e:

 1

Chem-info

IUPAC name:

4-(2-methoxy-5-methylphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC[C@H]1CCCC[NH+]1CN2C3=CC4=C(C=C3C(=O)C2=O)OCCO4

DOS

IR

Vibrations