Geometry & MOs

Info

ID:	132855
PubChem CID:	51432930
Reduced:	SO3N5C19H25 (1)
Stoich.:	AB3C5D19E25 (1)
Weight, g/mol:	403.204196
ΔH_f, kcal/mol:	-55.26
Dipole, Da:	5.19
IP(EA), eV:	-8.81(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(O1)CN(C)C(=O)CSC2=NN=C3N2C4CCCCC4C(=O)N3C

DOS

IR

Vibrations