Geometry & MOs

Info

ID:	193025
PubChem CID:	78337561
Reduced:	SO3N5C17H17 (1)
Stoich.:	AB3C5D17E17 (1)
Weight, g/mol:	495.266797
ΔH_f, kcal/mol:	-8.88
Dipole, Da:	11.31
IP(EA), eV:	-8.81(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-[(4-methylphenyl)methyl]-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

C1=CC(=CC=C1C(=O)O)NC(=O)CCCCN2C=NC3C2=NC=NC3=S

DOS

IR

Vibrations