Geometry & MOs

Info

ID:

132567

PubChem CID:

51379848

Reduced:

SO2N5H12C15 (1)

Stoich.:

AB2C5D12E15 (1)

Weight, g/mol:

433.251147

ΔHf, kcal/mol:

88.55

Dipole, Da:

2.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.065263

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C3=CN=CC=C3)[O-]

DOS

IR

Vibrations