Geometry & MOs

Info

ID:

182434

PubChem CID:

76888837

Reduced:

SO3N6C23H24 (1)

Stoich.:

AB3C6D23E24 (1)

Weight, g/mol:

503.235497

ΔHf, kcal/mol:

43.96

Dipole, Da:

5.41

IP(EA), eV:

 -8.94(-1.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-benzyl-N-cyclopropyl-2-[[4-(4-methylphenyl)-5-oxo-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=NC2=NC=C(C(=O)C2C=C1)C(=O)N3CCN(CC3)CCCC4=NC(=NO4)C5=CC=CS5

DOS

IR

Vibrations