Geometry & MOs

Info

ID:

132665

PubChem CID:

51396113

Reduced:

N3O3C20H20 (1)

Stoich.:

A3B3C20D20 (1)

Weight, g/mol:

503.329397

ΔHf, kcal/mol:

-50.74

Dipole, Da:

7.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.850341

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[4-[(2S)-butan-2-yl]cyclohexyl]-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3/C(=C\[NH2+]CC(=O)NC)/C2=O

DOS

IR

Vibrations