Geometry & MOs

Info

ID:	167712
PubChem CID:	74861341
Reduced:	N2O5C21H28 (1)
Stoich.:	A2B5C21D28 (1)
Weight, g/mol:	443.235497
ΔH_f, kcal/mol:	-214.29
Dipole, Da:	4.95
IP(EA), eV:	-9.07(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butan-2-yl-2-[[4-(2,4-dimethylphenyl)-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

CCOC1=CC=C(C=C1)C=CC(=O)OC(C)C(=O)NC(=O)NC2CCCCC2

DOS

IR

Vibrations