Geometry & MOs

Info

ID:

172801

PubChem CID:

75554604

Reduced:

FO4N6C24H31 (1)

Stoich.:

AB4C6D24E31 (1)

Weight, g/mol:

465.201003

ΔHf, kcal/mol:

-140.96

Dipole, Da:

5.89

IP(EA), eV:

 -8.75(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[1-[(3,5-difluorophenyl)methylsulfanyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CN2C3CCC(CC3C4C2C(=O)N(CN4)CC5=NC(=NO5)C)OC)F

DOS

IR

Vibrations