Geometry & MOs

Info

ID:

169600

PubChem CID:

75124485

Reduced:

OSN6C26H28 (1)

Stoich.:

ABC6D26E28 (1)

Weight, g/mol:

497.282447

ΔHf, kcal/mol:

69.78

Dipole, Da:

4.42

IP(EA), eV:

 -8.76(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2,3-dimethylcyclohexyl)-2-[[4-(2-methylphenyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C3NN=C(N3C4CCCCC4C2=O)SCC5=NC6=CC=CC=C6N=C5C

DOS

IR

Vibrations