Geometry & MOs

Info

ID:

164828

PubChem CID:

74458250

Reduced:

FOSN2C19H24 (1)

Stoich.:

ABCD2E19F24 (1)

Weight, g/mol:

479.180267

ΔHf, kcal/mol:

-40.15

Dipole, Da:

4.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756053

Charge, e:

 0

Chem-info

IUPAC name:

N-[[2-(difluoromethoxy)phenyl]methyl]-2-[(5-oxo-4-prop-2-enyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1C2=C(CC[NH+]1C(C)C(=O)NC(C)C3=CC=C(C=C3)F)SC=C2

DOS

IR

Vibrations