Geometry & MOs

Info

ID:

133023

PubChem CID:

51463010

Reduced:

NO7H26C29 (1)

Stoich.:

AB7C26D29 (1)

Weight, g/mol:

498.277696

ΔHf, kcal/mol:

-144.49

Dipole, Da:

5.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.822826

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[C@H]2C(=C(C3=CC4=C(C=C3)OCCO4)[O-])C(=O)C(=O)N2CCC5=CC=CC=C5)OC

DOS

IR

Vibrations