Geometry & MOs

Info

ID:

166837

PubChem CID:

74740934

Reduced:

FO2N4C26H34 (1)

Stoich.:

AB2C4D26E34 (1)

Weight, g/mol:

467.180267

ΔHf, kcal/mol:

-100.16

Dipole, Da:

3.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.169652

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-(difluoromethoxy)phenyl]-2-[(5-oxo-4-propyl-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

CC1=C(C=C(C=C1)NC(=O)C(=O)NCC(C2=CC3=C(C=C2)N(CCC3)C)[NH+]4CCCCC4)F

DOS

IR

Vibrations