Geometry & MOs

Info

ID:

192348

PubChem CID:

78258611

Reduced:

N2O6C22H23 (1)

Stoich.:

A2B6C22D23 (1)

Weight, g/mol:

553.251147

ΔHf, kcal/mol:

-183.02

Dipole, Da:

1.31

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.164378

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCN2C(=O)CC(C2=O)NC3=CC=C(C=C3)CC(=O)[O-])OC

DOS

IR

Vibrations