Geometry & MOs

Info

ID:

173803

PubChem CID:

75685615

Reduced:

SO3N4H23C24 (1)

Stoich.:

AB3C4D23E24 (1)

Weight, g/mol:

517.308661

ΔHf, kcal/mol:

-5.11

Dipole, Da:

6.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.115533

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=CC2=O)COC3=CC=CC(=C3)NC(=O)NC4=CC(=CC=C4)SC

DOS

IR

Vibrations