Geometry & MOs

Info

ID:

169687

PubChem CID:

75136096

Reduced:

F2O3N4C21H30 (1)

Stoich.:

A2B3C4D21E30 (1)

Weight, g/mol:

439.261711

ΔHf, kcal/mol:

-232.07

Dipole, Da:

6.01

IP(EA), eV:

 -9.95(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[4-(3-methylbutyl)-5-oxo-1-sulfanylidene-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]methyl-propylamino]acetate

Drug info:

PubChemData

Smile

CCCCN1C(C(C(=O)NC1=O)N(CCC(C)C)C(=O)C(C2=CC=CC=C2)(F)F)N

DOS

IR

Vibrations